(8S,9S,13R,14S,17S)-3-methoxy-13,17-dimethyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene

C20H30O — CID 54770305

IUPAC(8S,9S,13R,14S,17S)-3-methoxy-13,17-dimethyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
SMILESCOC1=CCC2=C(CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C)CC[C@@H]32)C1
InChIInChI=1S/C20H30O/c1-13-4-9-19-18-7-5-14-12-15(21-3)6-8-16(14)17(18)10-11-20(13,19)2/h6,13,17-19H,4-5,7-12H2,1-3H3/t13-,17+,18+,19-,20+/m0/s1
InChIKeyNSTXBXNIVBRLJX-WWYBLAPGSA-N
MW286.46 g/mol
LogP5.48
Rot. Bonds1

About (8S,9S,13R,14S,17S)-3-methoxy-13,17-dimethyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene

(8S,9S,13R,14S,17S)-3-methoxy-13,17-dimethyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene (PubChem CID 54770305) has the molecular formula C20H30O and a molecular weight of 286.46 g/mol. Its IUPAC name is (8S,9S,13R,14S,17S)-3-methoxy-13,17-dimethyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8S,9S,13R,14S,17S)-3-methoxy-13,17-dimethyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
PubChem CID54770305
Molecular FormulaC20H30O
Molecular Weight286.46 g/mol
Exact Mass286.23
IUPAC Name(8S,9S,13R,14S,17S)-3-methoxy-13,17-dimethyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
SMILESCOC1=CCC2=C(CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C)CC[C@@H]32)C1
InChIInChI=1S/C20H30O/c1-13-4-9-19-18-7-5-14-12-15(21-3)6-8-16(14)17(18)10-11-20(13,19)2/h6,13,17-19H,4-5,7-12H2,1-3H3/t13-,17+,18+,19-,20+/m0/s1
InChIKeyNSTXBXNIVBRLJX-WWYBLAPGSA-N
XLogP5.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.46
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (8S,9S,13R,14S,17S)-3-methoxy-13,17-dimethyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene 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

Cholesterol methyl ether
CID 262105
(17Beta)-13-Ethyl-3-methoxygona-2,5(10)-dien-17-ol
CID 101950
3-Methoxyestra-2,5(10)-dien-17beta-ol
CID 101963
Methoxygonadiene
CID 102242
Ether, cholesteryl isopropyl
CID 14745
3-Methoxyestra-2,5(10)-dien-17-one
CID 22791425
3-methoxy-13-methyl-4,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 86642
3-O-(1-Hexadecyl)cholesterol
CID 3080725
Cholesterin ethyl ether
CID 262106
(+/-)-13-Ethyl-3-methoxygona-2,5(10)-dien-17beta-ol
CID 12598348
Cholesteryl hexyl ether
CID 189828
Cholesterol vinyl ether
CID 11223682

Frequently Asked Questions

What is the IUPAC name of (8S,9S,13R,14S,17S)-3-methoxy-13,17-dimethyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene?
The IUPAC name of (8S,9S,13R,14S,17S)-3-methoxy-13,17-dimethyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene (CID 54770305) is (8S,9S,13R,14S,17S)-3-methoxy-13,17-dimethyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (8S,9S,13R,14S,17S)-3-methoxy-13,17-dimethyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (8S,9S,13R,14S,17S)-3-methoxy-13,17-dimethyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene is COC1=CCC2=C(CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C)CC[C@@H]32)C1.
What is the InChIKey of (8S,9S,13R,14S,17S)-3-methoxy-13,17-dimethyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene?
The InChIKey is NSTXBXNIVBRLJX-WWYBLAPGSA-N. The full InChI is InChI=1S/C20H30O/c1-13-4-9-19-18-7-5-14-12-15(21-3)6-8-16(14)17(18)10-11-20(13,19)2/h6,13,17-19H,4-5,7-12H2,1-3H3/t13-,17+,18+,19-,20+/m0/s1.
What are the key properties of (8S,9S,13R,14S,17S)-3-methoxy-13,17-dimethyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene?
(8S,9S,13R,14S,17S)-3-methoxy-13,17-dimethyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene has a molecular weight of 286.46 g/mol, XLogP of 5.48, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,13R,14S,17S)-3-methoxy-13,17-dimethyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 54770305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).