(10R,13S)-17-ethyl-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene

C22H32O — CID 54034185

IUPAC(10R,13S)-17-ethyl-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene
SMILESCCC1=CCC2C3CC=C4C=C(OC)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C22H32O/c1-5-15-7-9-19-18-8-6-16-14-17(23-4)10-12-22(16,3)20(18)11-13-21(15,19)2/h6-7,14,18-20H,5,8-13H2,1-4H3/t18?,19?,20?,21-,22+/m1/s1
InChIKeyLHSWXDPUKJVZLJ-NWLWGFCCSA-N
MW312.50 g/mol
LogP6.04
Rot. Bonds2

About (10R,13S)-17-ethyl-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene

(10R,13S)-17-ethyl-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 54034185) has the molecular formula C22H32O and a molecular weight of 312.50 g/mol. Its IUPAC name is (10R,13S)-17-ethyl-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(10R,13S)-17-ethyl-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene
PubChem CID54034185
Molecular FormulaC22H32O
Molecular Weight312.50 g/mol
Exact Mass312.25
IUPAC Name(10R,13S)-17-ethyl-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene
SMILESCCC1=CCC2C3CC=C4C=C(OC)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C22H32O/c1-5-15-7-9-19-18-8-6-16-14-17(23-4)10-12-22(16,3)20(18)11-13-21(15,19)2/h6-7,14,18-20H,5,8-13H2,1-4H3/t18?,19?,20?,21-,22+/m1/s1
InChIKeyLHSWXDPUKJVZLJ-NWLWGFCCSA-N
XLogP6.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.50
LogP ≤ 56.04
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 (10R,13S)-17-ethyl-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (10R,13S)-17-ethyl-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene (CID 54034185) is (10R,13S)-17-ethyl-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (10R,13S)-17-ethyl-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (10R,13S)-17-ethyl-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene is CCC1=CCC2C3CC=C4C=C(OC)CC[C@]4(C)C3CC[C@]12C.
What is the InChIKey of (10R,13S)-17-ethyl-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is LHSWXDPUKJVZLJ-NWLWGFCCSA-N. The full InChI is InChI=1S/C22H32O/c1-5-15-7-9-19-18-8-6-16-14-17(23-4)10-12-22(16,3)20(18)11-13-21(15,19)2/h6-7,14,18-20H,5,8-13H2,1-4H3/t18?,19?,20?,21-,22+/m1/s1.
What are the key properties of (10R,13S)-17-ethyl-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene?
(10R,13S)-17-ethyl-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 312.50 g/mol, XLogP of 6.04, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,13S)-17-ethyl-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 54034185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).