[(3S,5R,6R,7S,8R,10S,12S)-6,16-dihydroxy-5-(hydroxymethyl)-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),14(18),15-trien-7-yl] acetate

C26H30O10 — CID 11584214

IUPAC[(3S,5R,6R,7S,8R,10S,12S)-6,16-dihydroxy-5-(hydroxymethyl)-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),14(18),15-trien-7-yl] acetate
SMILESCOc1ccc([C@@H]2C[C@@H]3O[C@H]4[C@H](Oc5c(C)c(O)c(C)c(c53)O2)O[C@H](CO)[C@@H](O)[C@@H]4OC(C)=O)cc1
InChIInChI=1S/C26H30O10/c1-11-20(29)12(2)23-19-17(9-16(33-22(11)19)14-5-7-15(31-4)8-6-14)34-25-24(32-13(3)28)21(30)18(10-27)35-26(25)36-23/h5-8,16-18,21,24-27,29-30H,9-10H2,1-4H3/t16-,17-,18+,21+,24-,25+,26-/m0/s1
InChIKeyRILIBNNLUUUUJS-ZVTAQKPHSA-N
MW502.52 g/mol
LogP2.37
Rot. Bonds4

About [(3S,5R,6R,7S,8R,10S,12S)-6,16-dihydroxy-5-(hydroxymethyl)-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),14(18),15-trien-7-yl] acetate

[(3S,5R,6R,7S,8R,10S,12S)-6,16-dihydroxy-5-(hydroxymethyl)-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),14(18),15-trien-7-yl] acetate (PubChem CID 11584214) has the molecular formula C26H30O10 and a molecular weight of 502.52 g/mol. Its IUPAC name is [(3S,5R,6R,7S,8R,10S,12S)-6,16-dihydroxy-5-(hydroxymethyl)-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),14(18),15-trien-7-yl] acetate.

Molecular Properties

Compound Name[(3S,5R,6R,7S,8R,10S,12S)-6,16-dihydroxy-5-(hydroxymethyl)-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),14(18),15-trien-7-yl] acetate
PubChem CID11584214
Molecular FormulaC26H30O10
Molecular Weight502.52 g/mol
Exact Mass502.18
IUPAC Name[(3S,5R,6R,7S,8R,10S,12S)-6,16-dihydroxy-5-(hydroxymethyl)-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),14(18),15-trien-7-yl] acetate
SMILESCOc1ccc([C@@H]2C[C@@H]3O[C@H]4[C@H](Oc5c(C)c(O)c(C)c(c53)O2)O[C@H](CO)[C@@H](O)[C@@H]4OC(C)=O)cc1
InChIInChI=1S/C26H30O10/c1-11-20(29)12(2)23-19-17(9-16(33-22(11)19)14-5-7-15(31-4)8-6-14)34-25-24(32-13(3)28)21(30)18(10-27)35-26(25)36-23/h5-8,16-18,21,24-27,29-30H,9-10H2,1-4H3/t16-,17-,18+,21+,24-,25+,26-/m0/s1
InChIKeyRILIBNNLUUUUJS-ZVTAQKPHSA-N
XLogP2.37
TPSA133.14 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.52
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(3S,5R,6R,7S,8R,10S,12S)-6,16-dihydroxy-5-(hydroxymethyl)-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),14(18),15-trien-7-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,6R,7S,8R,10S,12S)-6,16-dihydroxy-5-(hydroxymethyl)-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),14(18),15-trien-7-yl] acetate?
The IUPAC name of [(3S,5R,6R,7S,8R,10S,12S)-6,16-dihydroxy-5-(hydroxymethyl)-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),14(18),15-trien-7-yl] acetate (CID 11584214) is [(3S,5R,6R,7S,8R,10S,12S)-6,16-dihydroxy-5-(hydroxymethyl)-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),14(18),15-trien-7-yl] acetate.
What is the SMILES notation for [(3S,5R,6R,7S,8R,10S,12S)-6,16-dihydroxy-5-(hydroxymethyl)-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),14(18),15-trien-7-yl] acetate?
The canonical SMILES for [(3S,5R,6R,7S,8R,10S,12S)-6,16-dihydroxy-5-(hydroxymethyl)-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),14(18),15-trien-7-yl] acetate is COc1ccc([C@@H]2C[C@@H]3O[C@H]4[C@H](Oc5c(C)c(O)c(C)c(c53)O2)O[C@H](CO)[C@@H](O)[C@@H]4OC(C)=O)cc1.
What is the InChIKey of [(3S,5R,6R,7S,8R,10S,12S)-6,16-dihydroxy-5-(hydroxymethyl)-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),14(18),15-trien-7-yl] acetate?
The InChIKey is RILIBNNLUUUUJS-ZVTAQKPHSA-N. The full InChI is InChI=1S/C26H30O10/c1-11-20(29)12(2)23-19-17(9-16(33-22(11)19)14-5-7-15(31-4)8-6-14)34-25-24(32-13(3)28)21(30)18(10-27)35-26(25)36-23/h5-8,16-18,21,24-27,29-30H,9-10H2,1-4H3/t16-,17-,18+,21+,24-,25+,26-/m0/s1.
What are the key properties of [(3S,5R,6R,7S,8R,10S,12S)-6,16-dihydroxy-5-(hydroxymethyl)-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),14(18),15-trien-7-yl] acetate?
[(3S,5R,6R,7S,8R,10S,12S)-6,16-dihydroxy-5-(hydroxymethyl)-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),14(18),15-trien-7-yl] acetate has a molecular weight of 502.52 g/mol, XLogP of 2.37, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,6R,7S,8R,10S,12S)-6,16-dihydroxy-5-(hydroxymethyl)-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),14(18),15-trien-7-yl] acetate is sourced from PubChem (CID 11584214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).