(8S,9S,10R,11S,13S,14S)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-11-ol

C21H30O — CID 22796969

IUPAC(8S,9S,10R,11S,13S,14S)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-11-ol
SMILESCCC1=CC[C@H]2[C@@H]3CCC4=CCC=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C
InChIInChI=1S/C21H30O/c1-4-14-9-11-17-16-10-8-15-7-5-6-12-20(15,2)19(16)18(22)13-21(14,17)3/h6-7,9,12,16-19,22H,4-5,8,10-11,13H2,1-3H3/t16-,17-,18-,19+,20-,21+/m0/s1
InChIKeyJMQUFYRLSYEEPP-LEZSPFLNSA-N
MW298.47 g/mol
LogP5.03
Rot. Bonds1

About (8S,9S,10R,11S,13S,14S)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-11-ol

(8S,9S,10R,11S,13S,14S)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-11-ol (PubChem CID 22796969) has the molecular formula C21H30O and a molecular weight of 298.47 g/mol. Its IUPAC name is (8S,9S,10R,11S,13S,14S)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-11-ol.

Molecular Properties

Compound Name(8S,9S,10R,11S,13S,14S)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-11-ol
PubChem CID22796969
Molecular FormulaC21H30O
Molecular Weight298.47 g/mol
Exact Mass298.23
IUPAC Name(8S,9S,10R,11S,13S,14S)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-11-ol
SMILESCCC1=CC[C@H]2[C@@H]3CCC4=CCC=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C
InChIInChI=1S/C21H30O/c1-4-14-9-11-17-16-10-8-15-7-5-6-12-20(15,2)19(16)18(22)13-21(14,17)3/h6-7,9,12,16-19,22H,4-5,8,10-11,13H2,1-3H3/t16-,17-,18-,19+,20-,21+/m0/s1
InChIKeyJMQUFYRLSYEEPP-LEZSPFLNSA-N
XLogP5.03
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Related Compounds

(8S,9S,10R,11S,13S,14S,17R)-17-ethyl-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-11,17-diol
CID 54045282
(8S,9S,10R,11S,13S,14S,17S)-17-(2-hydroxyethyl)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-11,17-diol
CID 141124295
(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-16-one
CID 141290873
(10R,13S)-17-ethyl-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 59976984
(8S,10R,11S,13S)-11-hydroxy-17-(2-hydroxyacetyl)-2,10,13-trimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
CID 129233103
17-ethyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 18331155
(10R,11S,13S)-3,11-dihydroxy-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 129201691
acetaldehyde;9-hydroxy-11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one
CID 143213222
2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]propanoic acid
CID 154250262
(17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11-diol
CID 145439265
(8S,9S,10R,13S,14S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 56982140
(10R,11S,13S,17S)-17-[(dimethylamino)methyl]-11-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 129187261

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,11S,13S,14S)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-11-ol?
The IUPAC name of (8S,9S,10R,11S,13S,14S)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-11-ol (CID 22796969) is (8S,9S,10R,11S,13S,14S)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-11-ol.
What is the SMILES notation for (8S,9S,10R,11S,13S,14S)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-11-ol?
The canonical SMILES for (8S,9S,10R,11S,13S,14S)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-11-ol is CCC1=CC[C@H]2[C@@H]3CCC4=CCC=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C.
What is the InChIKey of (8S,9S,10R,11S,13S,14S)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-11-ol?
The InChIKey is JMQUFYRLSYEEPP-LEZSPFLNSA-N. The full InChI is InChI=1S/C21H30O/c1-4-14-9-11-17-16-10-8-15-7-5-6-12-20(15,2)19(16)18(22)13-21(14,17)3/h6-7,9,12,16-19,22H,4-5,8,10-11,13H2,1-3H3/t16-,17-,18-,19+,20-,21+/m0/s1.
What are the key properties of (8S,9S,10R,11S,13S,14S)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-11-ol?
(8S,9S,10R,11S,13S,14S)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-11-ol has a molecular weight of 298.47 g/mol, XLogP of 5.03, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,11S,13S,14S)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-11-ol is sourced from PubChem (CID 22796969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).