(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-6,7-diol

C21H32O2 — CID 70615630

IUPAC(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-6,7-diol
SMILESCC[C@H]1CC[C@H]2[C@@H]3C(O)C(O)C4=CCC=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H32O2/c1-4-13-8-9-14-17-15(10-12-20(13,14)2)21(3)11-6-5-7-16(21)18(22)19(17)23/h6-7,11,13-15,17-19,22-23H,4-5,8-10,12H2,1-3H3/t13-,14-,15-,17-,18?,19?,20+,21+/m0/s1
InChIKeyVAYOEPJCGACDNE-WAQAYTOGSA-N
MW316.49 g/mol
LogP4.08
Rot. Bonds1

About (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-6,7-diol

(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-6,7-diol (PubChem CID 70615630) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-6,7-diol.

Molecular Properties

Compound Name(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-6,7-diol
PubChem CID70615630
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-6,7-diol
SMILESCC[C@H]1CC[C@H]2[C@@H]3C(O)C(O)C4=CCC=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H32O2/c1-4-13-8-9-14-17-15(10-12-20(13,14)2)21(3)11-6-5-7-16(21)18(22)19(17)23/h6-7,11,13-15,17-19,22-23H,4-5,8-10,12H2,1-3H3/t13-,14-,15-,17-,18?,19?,20+,21+/m0/s1
InChIKeyVAYOEPJCGACDNE-WAQAYTOGSA-N
XLogP4.08
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-6,7-diol with MolForge

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Related Compounds

(3S,6R,10R,13R,17S)-3-amino-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6,7-diol
CID 157351276
(7S,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 172841374
2-sulfanylethyl (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-6-carboxylate
CID 57264674
[(6S,7R,8R,9S,10R,13S,14S,17S)-6,7-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 18594155
(7R,8S,9S,10R,13R,14S,16R,17S)-7-bromo-17-ethyl-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene
CID 154093396
(1S,2R,3R,5S,6R,10R,11S,12S,15S,16R)-15-ethyl-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-6,10-diol
CID 86748218
(8S,9R,10S,13R,14S,17S)-17-ethyl-9-fluoro-10,13-dimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 22790924
(3S,8S,9S,10R,13R,14S,17S)-17-ethyl-4,4,10,13-tetramethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 151315682
(6S,7R,8R,9R,10S,13R,14S,16R,17R)-9-bromo-17-ethyl-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6,7-diol
CID 18594171
(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-3,8,9,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-11-one
CID 54174630
(8S,9S,10R,13R,14S,17R)-17-ethyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 154411566
(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 22850613

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-6,7-diol?
The IUPAC name of (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-6,7-diol (CID 70615630) is (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-6,7-diol.
What is the SMILES notation for (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-6,7-diol?
The canonical SMILES for (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-6,7-diol is CC[C@H]1CC[C@H]2[C@@H]3C(O)C(O)C4=CCC=C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-6,7-diol?
The InChIKey is VAYOEPJCGACDNE-WAQAYTOGSA-N. The full InChI is InChI=1S/C21H32O2/c1-4-13-8-9-14-17-15(10-12-20(13,14)2)21(3)11-6-5-7-16(21)18(22)19(17)23/h6-7,11,13-15,17-19,22-23H,4-5,8-10,12H2,1-3H3/t13-,14-,15-,17-,18?,19?,20+,21+/m0/s1.
What are the key properties of (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-6,7-diol?
(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-6,7-diol has a molecular weight of 316.49 g/mol, XLogP of 4.08, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-6,7-diol is sourced from PubChem (CID 70615630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).