thonningianin A
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Product
thonningianin A
CAS
271579-11-4
Product Description
Thonningianin A is a complex organic compound with the CAS number 271579-11-4. It is characterized by its intricate molecular structure, which includes multiple hydroxyl groups and a unique tetracyclic framework. This compound is of interest in pharmaceutical research due to its potential biological activities.
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Typical Product Specifications
Canonicalized Compound
1
Compound Complexity
1590
Hydrogen Bond Acceptor Count
21
Hydrogen Bond Donor Count
12
Rotatable Bond Count
9
Allowed IUPAC Name
[(10R,11R,12R,13S,15R)-13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate
CAS-like Style IUPAC Name
3,4,5-trihydroxybenzoic acid [(10R,11R,12R,13S,15R)-13-[3,5-dihydroxy-4-(1-oxo-3-phenylpropyl)phenoxy]-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] ester
Markup IUPAC Name
[(10<I>R</I>,11<I>R</I>,12<I>R</I>,13<I>S</I>,15<I>R</I>)-13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0<SUP>2,7</SUP>.0<SUP>10,15</SUP>]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate
Preferred IUPAC Name
[(10R,11R,12R,13S,15R)-13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate
Systematic IUPAC Name
[(10R,11R,12R,13S,15R)-13-[3,5-bis(oxidanyl)-4-(3-phenylpropanoyl)phenoxy]-3,4,5,12,21,22,23-heptakis(oxidanyl)-8,18-bis(oxidanylidene)-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-tris(oxidanyl)benzoate
Traditional IUPAC Name
3,4,5-trihydroxybenzoic acid [(10R,11R,12R,13S,15R)-13-(4-hydrocinnamoyl-3,5-dihydroxy-phenoxy)-3,4,5,12,21,22,23-heptahydroxy-8,18-diketo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] ester
Standard InChI
InChI=1S/C42H34O21/c43-20(7-6-15-4-2-1-3-5-15)30-21(44)10-17(11-22(30)45)60-42-36(55)38(63-39(56)16-8-23(46)31(50)24(47)9-16)37-27(61-42)14-59-40(57)18-12-25(48)32(51)34(53)28(18)29-19(41(58)62-37)13-26(49)33(52)35(29)54/h1-5,8-13,27,36-38,42,44-55H,6-7,14H2/t27-,36-,37-,38-,42-/m1/s1
Standard InChIKey
XQVKQEFQGYTUAR-VHBRHXFYSA-N
XLogP3-AA Log P
3.8
Exact Mass
874.15925809
Molecular Weight
874.7
Canonical SMILES
C1C2C(C(C(C(O2)OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC=CC=C4)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O
Isomeric SMILES
C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC=CC=C4)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O
Polar Surface Area Topological
357
MonoIsotopic Weight
874.15925809
Chemical Structure
Class
Uses of thonningianin A
Thonningianin A is primarily used in pharmaceutical research and development, particularly in the exploration of its therapeutic properties. Its unique structure may contribute to various biological activities, making it a candidate for drug development. Researchers are investigating its potential applications in treating diseases or as a lead compound for further modifications.
Industries that use thonningianin A
- Pharmaceutical - The pharmaceutical industry utilizes Thonningianin A in drug discovery and development, focusing on its potential therapeutic effects.
- Biotechnology - Biotechnology firms may explore Thonningianin A for its biological properties, aiming to develop new biopharmaceuticals.
- Research and Development - Academic and industrial research institutions study Thonningianin A to understand its chemical properties and potential applications in various fields.
Related Products
- Complementary Products
- Alternative Products
Contact Us
thonningianin A
Product
thonningianin A
CAS
271579-11-4
Product Description
Thonningianin A is a complex organic compound with the CAS number 271579-11-4. It is characterized by its intricate molecular structure, which includes multiple hydroxyl groups and a unique tetracyclic framework. This compound is of interest in pharmaceutical research due to its potential biological activities.
Need a quote for thonningianin A?
Please fill out the RFQ form, and one of our representatives will contact you as soon as possible.
Typical Product Specifications
Canonicalized Compound
1
Compound Complexity
1590
Hydrogen Bond Acceptor Count
21
Hydrogen Bond Donor Count
12
Rotatable Bond Count
9
Allowed IUPAC Name
[(10R,11R,12R,13S,15R)-13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate
CAS-like Style IUPAC Name
3,4,5-trihydroxybenzoic acid [(10R,11R,12R,13S,15R)-13-[3,5-dihydroxy-4-(1-oxo-3-phenylpropyl)phenoxy]-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] ester
Markup IUPAC Name
[(10<I>R</I>,11<I>R</I>,12<I>R</I>,13<I>S</I>,15<I>R</I>)-13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0<SUP>2,7</SUP>.0<SUP>10,15</SUP>]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate
Preferred IUPAC Name
[(10R,11R,12R,13S,15R)-13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate
Systematic IUPAC Name
[(10R,11R,12R,13S,15R)-13-[3,5-bis(oxidanyl)-4-(3-phenylpropanoyl)phenoxy]-3,4,5,12,21,22,23-heptakis(oxidanyl)-8,18-bis(oxidanylidene)-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-tris(oxidanyl)benzoate
Traditional IUPAC Name
3,4,5-trihydroxybenzoic acid [(10R,11R,12R,13S,15R)-13-(4-hydrocinnamoyl-3,5-dihydroxy-phenoxy)-3,4,5,12,21,22,23-heptahydroxy-8,18-diketo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] ester
Standard InChI
InChI=1S/C42H34O21/c43-20(7-6-15-4-2-1-3-5-15)30-21(44)10-17(11-22(30)45)60-42-36(55)38(63-39(56)16-8-23(46)31(50)24(47)9-16)37-27(61-42)14-59-40(57)18-12-25(48)32(51)34(53)28(18)29-19(41(58)62-37)13-26(49)33(52)35(29)54/h1-5,8-13,27,36-38,42,44-55H,6-7,14H2/t27-,36-,37-,38-,42-/m1/s1
Standard InChIKey
XQVKQEFQGYTUAR-VHBRHXFYSA-N
XLogP3-AA Log P
3.8
Exact Mass
874.15925809
Molecular Weight
874.7
Canonical SMILES
C1C2C(C(C(C(O2)OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC=CC=C4)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O
Isomeric SMILES
C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC=CC=C4)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O
Polar Surface Area Topological
357
MonoIsotopic Weight
874.15925809
Chemical Structure
Class
Uses of thonningianin A
Thonningianin A is primarily used in pharmaceutical research and development, particularly in the exploration of its therapeutic properties. Its unique structure may contribute to various biological activities, making it a candidate for drug development. Researchers are investigating its potential applications in treating diseases or as a lead compound for further modifications.
Industries that use thonningianin A
- Pharmaceutical - The pharmaceutical industry utilizes Thonningianin A in drug discovery and development, focusing on its potential therapeutic effects.
- Biotechnology - Biotechnology firms may explore Thonningianin A for its biological properties, aiming to develop new biopharmaceuticals.
- Research and Development - Academic and industrial research institutions study Thonningianin A to understand its chemical properties and potential applications in various fields.
Related Products
- Complementary Products
- Alternative Products
Contact Us
