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

C21H28O — CID 10494182

IUPAC(8S,9S,13R,14S,17R)-17-ethenyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
SMILESC=C[C@H]1CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@]12C
InChIInChI=1S/C21H28O/c1-4-15-6-10-20-19-8-5-14-13-16(22-3)7-9-17(14)18(19)11-12-21(15,20)2/h4,7,9,13,15,18-20H,1,5-6,8,10-12H2,2-3H3/t15-,18+,19+,20-,21+/m0/s1
InChIKeyFMOXSNJSHYESRI-FYIGHOIKSA-N
MW296.45 g/mol
LogP5.35
Rot. Bonds2

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

(8S,9S,13R,14S,17R)-17-ethenyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (PubChem CID 10494182) has the molecular formula C21H28O and a molecular weight of 296.45 g/mol. Its IUPAC name is (8S,9S,13R,14S,17R)-17-ethenyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8S,9S,13R,14S,17R)-17-ethenyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
PubChem CID10494182
Molecular FormulaC21H28O
Molecular Weight296.45 g/mol
Exact Mass296.21
IUPAC Name(8S,9S,13R,14S,17R)-17-ethenyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
SMILESC=C[C@H]1CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@]12C
InChIInChI=1S/C21H28O/c1-4-15-6-10-20-19-8-5-14-13-16(22-3)7-9-17(14)18(19)11-12-21(15,20)2/h4,7,9,13,15,18-20H,1,5-6,8,10-12H2,2-3H3/t15-,18+,19+,20-,21+/m0/s1
InChIKeyFMOXSNJSHYESRI-FYIGHOIKSA-N
XLogP5.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.45
LogP ≤ 55.35
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,17R)-17-ethenyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,13R,14S,17R)-17-ethenyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The IUPAC name of (8S,9S,13R,14S,17R)-17-ethenyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (CID 10494182) is (8S,9S,13R,14S,17R)-17-ethenyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (8S,9S,13R,14S,17R)-17-ethenyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (8S,9S,13R,14S,17R)-17-ethenyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is C=C[C@H]1CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@]12C.
What is the InChIKey of (8S,9S,13R,14S,17R)-17-ethenyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The InChIKey is FMOXSNJSHYESRI-FYIGHOIKSA-N. The full InChI is InChI=1S/C21H28O/c1-4-15-6-10-20-19-8-5-14-13-16(22-3)7-9-17(14)18(19)11-12-21(15,20)2/h4,7,9,13,15,18-20H,1,5-6,8,10-12H2,2-3H3/t15-,18+,19+,20-,21+/m0/s1.
What are the key properties of (8S,9S,13R,14S,17R)-17-ethenyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
(8S,9S,13R,14S,17R)-17-ethenyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene has a molecular weight of 296.45 g/mol, XLogP of 5.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,13R,14S,17R)-17-ethenyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 10494182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).