(8R,9S,13S,14S,15R,17S)-13-methyl-15-prop-2-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

C21H28O2 — CID 21076461

IUPAC(8R,9S,13S,14S,15R,17S)-13-methyl-15-prop-2-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC=CC[C@@H]1C[C@H](O)[C@@]2(C)CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]12
InChIInChI=1S/C21H28O2/c1-3-4-14-12-19(23)21(2)10-9-17-16-8-6-15(22)11-13(16)5-7-18(17)20(14)21/h3,6,8,11,14,17-20,22-23H,1,4-5,7,9-10,12H2,2H3/t14-,17-,18-,19+,20+,21-/m1/s1
InChIKeyAGXBUMSKJCDOBN-FHIURKQSSA-N
MW312.45 g/mol
LogP4.41
Rot. Bonds2

About (8R,9S,13S,14S,15R,17S)-13-methyl-15-prop-2-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

(8R,9S,13S,14S,15R,17S)-13-methyl-15-prop-2-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 21076461) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is (8R,9S,13S,14S,15R,17S)-13-methyl-15-prop-2-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8R,9S,13S,14S,15R,17S)-13-methyl-15-prop-2-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID21076461
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name(8R,9S,13S,14S,15R,17S)-13-methyl-15-prop-2-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC=CC[C@@H]1C[C@H](O)[C@@]2(C)CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]12
InChIInChI=1S/C21H28O2/c1-3-4-14-12-19(23)21(2)10-9-17-16-8-6-15(22)11-13(16)5-7-18(17)20(14)21/h3,6,8,11,14,17-20,22-23H,1,4-5,7,9-10,12H2,2H3/t14-,17-,18-,19+,20+,21-/m1/s1
InChIKeyAGXBUMSKJCDOBN-FHIURKQSSA-N
XLogP4.41
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Related Compounds

(8R,9S,13S,14S)-15-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 148549783
(8R,9S,13S,14S)-13-methyl-15-trimethylsilyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 149435351
(8R,9S,13S,14S,15S,16S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol
CID 175675620
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol
CID 66850379
N-butyl-8-[(8R,9S,13S,14S,15S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-methyloctanamide
CID 10458007
N-butyl-11-[(13S,15S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-methylundecanamide
CID 10392116
(8R,9S,13S,14R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54403267
(8S,9S,13S,14R,16R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 7048596
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 71311007
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 66795326
(13S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 5317223
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;hydrochloride
CID 69173401

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,15R,17S)-13-methyl-15-prop-2-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8R,9S,13S,14S,15R,17S)-13-methyl-15-prop-2-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (CID 21076461) is (8R,9S,13S,14S,15R,17S)-13-methyl-15-prop-2-enyl-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,15R,17S)-13-methyl-15-prop-2-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8R,9S,13S,14S,15R,17S)-13-methyl-15-prop-2-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is C=CC[C@@H]1C[C@H](O)[C@@]2(C)CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]12.
What is the InChIKey of (8R,9S,13S,14S,15R,17S)-13-methyl-15-prop-2-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is AGXBUMSKJCDOBN-FHIURKQSSA-N. The full InChI is InChI=1S/C21H28O2/c1-3-4-14-12-19(23)21(2)10-9-17-16-8-6-15(22)11-13(16)5-7-18(17)20(14)21/h3,6,8,11,14,17-20,22-23H,1,4-5,7,9-10,12H2,2H3/t14-,17-,18-,19+,20+,21-/m1/s1.
What are the key properties of (8R,9S,13S,14S,15R,17S)-13-methyl-15-prop-2-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
(8R,9S,13S,14S,15R,17S)-13-methyl-15-prop-2-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 312.45 g/mol, XLogP of 4.41, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,15R,17S)-13-methyl-15-prop-2-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 21076461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).