(8R,9S,13S,14S,17S)-13-methyl-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

C29H36O5 — CID 10983460

IUPAC(8R,9S,13S,14S,17S)-13-methyl-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCOc1cc(/C=C/c2cc3c(cc2O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](O)CC[C@@H]23)cc(OC)c1OC
InChIInChI=1S/C29H36O5/c1-29-12-11-20-21(23(29)9-10-27(29)31)8-7-18-16-24(30)19(15-22(18)20)6-5-17-13-25(32-2)28(34-4)26(14-17)33-3/h5-6,13-16,20-21,23,27,30-31H,7-12H2,1-4H3/b6-5+/t20-,21+,23-,27-,29-/m0/s1
InChIKeyJLFWRIKHNMVPBN-AMNRLLJZSA-N
MW464.60 g/mol
LogP5.81
Rot. Bonds5

About (8R,9S,13S,14S,17S)-13-methyl-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

(8R,9S,13S,14S,17S)-13-methyl-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 10983460) has the molecular formula C29H36O5 and a molecular weight of 464.60 g/mol. Its IUPAC name is (8R,9S,13S,14S,17S)-13-methyl-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8R,9S,13S,14S,17S)-13-methyl-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID10983460
Molecular FormulaC29H36O5
Molecular Weight464.60 g/mol
Exact Mass464.26
IUPAC Name(8R,9S,13S,14S,17S)-13-methyl-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCOc1cc(/C=C/c2cc3c(cc2O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](O)CC[C@@H]23)cc(OC)c1OC
InChIInChI=1S/C29H36O5/c1-29-12-11-20-21(23(29)9-10-27(29)31)8-7-18-16-24(30)19(15-22(18)20)6-5-17-13-25(32-2)28(34-4)26(14-17)33-3/h5-6,13-16,20-21,23,27,30-31H,7-12H2,1-4H3/b6-5+/t20-,21+,23-,27-,29-/m0/s1
InChIKeyJLFWRIKHNMVPBN-AMNRLLJZSA-N
XLogP5.81
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.60
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (8R,9S,13S,14S,17S)-13-methyl-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol with MolForge

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Related Compounds

(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carbaldehyde
CID 57220834
(8R,9S,13R,14R,17S)-2-[(Z)-but-1-enyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 92988978
(E)-3-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 101436253
(8S,9R,13R,14R,17R)-2,3-dimethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 133126652
CID 169423931
CID 169423931
(8R,9S,13S,14S)-2-amino-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 11415389
(4R,7S,8S,11S,12R,20R,21S,24S,25S,28R)-7,25-dimethylheptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,15-triene-8,24-diol
CID 11761880
(8S,13R,14R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 59912580
(8R,9S,13R,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 101235253
(8R,9S,13S,14S,17R)-2-butoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 70017600
1-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]ethanone
CID 11130838
(13S,17S)-2-(2-fluoroethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 25023215

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17S)-13-methyl-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8R,9S,13S,14S,17S)-13-methyl-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (CID 10983460) is (8R,9S,13S,14S,17S)-13-methyl-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (8R,9S,13S,14S,17S)-13-methyl-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8R,9S,13S,14S,17S)-13-methyl-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is COc1cc(/C=C/c2cc3c(cc2O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](O)CC[C@@H]23)cc(OC)c1OC.
What is the InChIKey of (8R,9S,13S,14S,17S)-13-methyl-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is JLFWRIKHNMVPBN-AMNRLLJZSA-N. The full InChI is InChI=1S/C29H36O5/c1-29-12-11-20-21(23(29)9-10-27(29)31)8-7-18-16-24(30)19(15-22(18)20)6-5-17-13-25(32-2)28(34-4)26(14-17)33-3/h5-6,13-16,20-21,23,27,30-31H,7-12H2,1-4H3/b6-5+/t20-,21+,23-,27-,29-/m0/s1.
What are the key properties of (8R,9S,13S,14S,17S)-13-methyl-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
(8R,9S,13S,14S,17S)-13-methyl-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 464.60 g/mol, XLogP of 5.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,17S)-13-methyl-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 10983460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).