(8S,9S,10R,13R,14S)-3-ethoxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene

C21H30O — CID 54437193

IUPAC(8S,9S,10R,13R,14S)-3-ethoxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene
SMILESCCOC1=CC2=CC[C@H]3[C@@H]4CC=C[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1
InChIInChI=1S/C21H30O/c1-4-22-16-9-13-21(3)15(14-16)7-8-17-18-6-5-11-20(18,2)12-10-19(17)21/h5,7,11,14,17-19H,4,6,8-10,12-13H2,1-3H3/t17-,18-,19-,20-,21-/m0/s1
InChIKeyWLOIWTCOFHCSCL-SXYSDOLCSA-N
MW298.47 g/mol
LogP5.65
Rot. Bonds2

About (8S,9S,10R,13R,14S)-3-ethoxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene

(8S,9S,10R,13R,14S)-3-ethoxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 54437193) has the molecular formula C21H30O and a molecular weight of 298.47 g/mol. Its IUPAC name is (8S,9S,10R,13R,14S)-3-ethoxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8S,9S,10R,13R,14S)-3-ethoxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene
PubChem CID54437193
Molecular FormulaC21H30O
Molecular Weight298.47 g/mol
Exact Mass298.23
IUPAC Name(8S,9S,10R,13R,14S)-3-ethoxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene
SMILESCCOC1=CC2=CC[C@H]3[C@@H]4CC=C[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1
InChIInChI=1S/C21H30O/c1-4-22-16-9-13-21(3)15(14-16)7-8-17-18-6-5-11-20(18,2)12-10-19(17)21/h5,7,11,14,17-19H,4,6,8-10,12-13H2,1-3H3/t17-,18-,19-,20-,21-/m0/s1
InChIKeyWLOIWTCOFHCSCL-SXYSDOLCSA-N
XLogP5.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13R,14S)-3-ethoxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (8S,9S,10R,13R,14S)-3-ethoxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene (CID 54437193) is (8S,9S,10R,13R,14S)-3-ethoxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (8S,9S,10R,13R,14S)-3-ethoxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (8S,9S,10R,13R,14S)-3-ethoxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene is CCOC1=CC2=CC[C@H]3[C@@H]4CC=C[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1.
What is the InChIKey of (8S,9S,10R,13R,14S)-3-ethoxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is WLOIWTCOFHCSCL-SXYSDOLCSA-N. The full InChI is InChI=1S/C21H30O/c1-4-22-16-9-13-21(3)15(14-16)7-8-17-18-6-5-11-20(18,2)12-10-19(17)21/h5,7,11,14,17-19H,4,6,8-10,12-13H2,1-3H3/t17-,18-,19-,20-,21-/m0/s1.
What are the key properties of (8S,9S,10R,13R,14S)-3-ethoxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene?
(8S,9S,10R,13R,14S)-3-ethoxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 298.47 g/mol, XLogP of 5.65, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13R,14S)-3-ethoxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 54437193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).