(8S,9S,13S,14S)-2-ethoxy-17-ethylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol

C22H30O2 — CID 68904145

IUPAC(8S,9S,13S,14S)-2-ethoxy-17-ethylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
SMILESCC=C1CC[C@H]2[C@@H]3CCc4cc(O)c(OCC)cc4[C@H]3CC[C@]12C
InChIInChI=1S/C22H30O2/c1-4-15-7-9-19-17-8-6-14-12-20(23)21(24-5-2)13-18(14)16(17)10-11-22(15,19)3/h4,12-13,16-17,19,23H,5-11H2,1-3H3/t16-,17+,19-,22+/m0/s1
InChIKeyCOZYESRSCHTJEF-WCIYBSDLSA-N
MW326.48 g/mol
LogP5.59
Rot. Bonds2

About (8S,9S,13S,14S)-2-ethoxy-17-ethylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol

(8S,9S,13S,14S)-2-ethoxy-17-ethylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol (PubChem CID 68904145) has the molecular formula C22H30O2 and a molecular weight of 326.48 g/mol. Its IUPAC name is (8S,9S,13S,14S)-2-ethoxy-17-ethylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(8S,9S,13S,14S)-2-ethoxy-17-ethylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
PubChem CID68904145
Molecular FormulaC22H30O2
Molecular Weight326.48 g/mol
Exact Mass326.22
IUPAC Name(8S,9S,13S,14S)-2-ethoxy-17-ethylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
SMILESCC=C1CC[C@H]2[C@@H]3CCc4cc(O)c(OCC)cc4[C@H]3CC[C@]12C
InChIInChI=1S/C22H30O2/c1-4-15-7-9-19-17-8-6-14-12-20(23)21(24-5-2)13-18(14)16(17)10-11-22(15,19)3/h4,12-13,16-17,19,23H,5-11H2,1-3H3/t16-,17+,19-,22+/m0/s1
InChIKeyCOZYESRSCHTJEF-WCIYBSDLSA-N
XLogP5.59
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8S,9S,13S,14S)-2-ethoxy-17-ethylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(8S,9S,13S,14S)-2-ethyl-17-ethylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 69274004
(8S,9S,13R,14S)-2-ethoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 91311386
[(13S,17Z)-17-ethylidene-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate
CID 16754953
(8S,9S,13S,14S,17E)-2-ethyl-17-ethylidene-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
CID 53363546
(13S)-2-ethyl-17-(2-hydroxyethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 91275841
(13S,17E)-2-ethyl-17-(2-hydroxyethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 58636481
(8R,9S,14S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 138394878
(13S)-17-ethylidene-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
CID 91039196
(13S,17Z)-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 59958317
(8S,9S,13S,14S,17E)-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 53325737
(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
[(13S)-2-ethoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate
CID 16754550

Frequently Asked Questions

What is the IUPAC name of (8S,9S,13S,14S)-2-ethoxy-17-ethylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (8S,9S,13S,14S)-2-ethoxy-17-ethylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol (CID 68904145) is (8S,9S,13S,14S)-2-ethoxy-17-ethylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (8S,9S,13S,14S)-2-ethoxy-17-ethylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (8S,9S,13S,14S)-2-ethoxy-17-ethylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol is CC=C1CC[C@H]2[C@@H]3CCc4cc(O)c(OCC)cc4[C@H]3CC[C@]12C.
What is the InChIKey of (8S,9S,13S,14S)-2-ethoxy-17-ethylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is COZYESRSCHTJEF-WCIYBSDLSA-N. The full InChI is InChI=1S/C22H30O2/c1-4-15-7-9-19-17-8-6-14-12-20(23)21(24-5-2)13-18(14)16(17)10-11-22(15,19)3/h4,12-13,16-17,19,23H,5-11H2,1-3H3/t16-,17+,19-,22+/m0/s1.
What are the key properties of (8S,9S,13S,14S)-2-ethoxy-17-ethylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?
(8S,9S,13S,14S)-2-ethoxy-17-ethylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 326.48 g/mol, XLogP of 5.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,13S,14S)-2-ethoxy-17-ethylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 68904145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).