(10S)-17-hydroxy-10,13-dimethyl-3-oxospiro[8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-4,1'-cyclopentane]-2-carbonitrile;methane

C25H35NO2 — CID 143902502

About (10S)-17-hydroxy-10,13-dimethyl-3-oxospiro[8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-4,1'-cyclopentane]-2-carbonitrile;methane

(10S)-17-hydroxy-10,13-dimethyl-3-oxospiro[8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-4,1'-cyclopentane]-2-carbonitrile;methane (PubChem CID 143902502) has the molecular formula C25H35NO2 and a molecular weight of 381.56 g/mol. Its IUPAC name is (10S)-17-hydroxy-10,13-dimethyl-3-oxospiro[8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-4,1'-cyclopentane]-2-carbonitrile;methane.

Molecular Properties

• Compound Name: (10S)-17-hydroxy-10,13-dimethyl-3-oxospiro[8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-4,1'-cyclopentane]-2-carbonitrile;methane
• PubChem CID: 143902502
• Molecular Formula: C25H35NO2
• Molecular Weight: 381.56 g/mol
• Exact Mass: 381.27
• IUPAC Name: (10S)-17-hydroxy-10,13-dimethyl-3-oxospiro[8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-4,1'-cyclopentane]-2-carbonitrile;methane
• SMILES: C.CC12CCC3C(CC=C4C5(CCCC5)C(=O)C(C#N)=C[C@@]43C)C1CCC2O
• InChI: InChI=1S/C24H31NO2.CH4/c1-22-12-9-18-16(17(22)6-8-20(22)26)5-7-19-23(18,2)13-15(14-25)21(27)24(19)10-3-4-11-24;/h7,13,16-18,20,26H,3-6,8-12H2,1-2H3;1H4/t16?,17?,18?,20?,22?,23-;/m1./s1
• InChIKey: QBZYMELZJBBSBB-HFKZJIHWSA-N
• XLogP: 5.36
• TPSA: 61.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	381.56
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10S)-17-hydroxy-10,13-dimethyl-3-oxospiro[8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-4,1'-cyclopentane]-2-carbonitrile;methane?

The IUPAC name of (10S)-17-hydroxy-10,13-dimethyl-3-oxospiro[8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-4,1'-cyclopentane]-2-carbonitrile;methane (CID 143902502) is (10S)-17-hydroxy-10,13-dimethyl-3-oxospiro[8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-4,1'-cyclopentane]-2-carbonitrile;methane.

What is the SMILES notation for (10S)-17-hydroxy-10,13-dimethyl-3-oxospiro[8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-4,1'-cyclopentane]-2-carbonitrile;methane?

The canonical SMILES for (10S)-17-hydroxy-10,13-dimethyl-3-oxospiro[8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-4,1'-cyclopentane]-2-carbonitrile;methane is C.CC12CCC3C(CC=C4C5(CCCC5)C(=O)C(C#N)=C[C@@]43C)C1CCC2O.

What is the InChIKey of (10S)-17-hydroxy-10,13-dimethyl-3-oxospiro[8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-4,1'-cyclopentane]-2-carbonitrile;methane?

The InChIKey is QBZYMELZJBBSBB-HFKZJIHWSA-N. The full InChI is InChI=1S/C24H31NO2.CH4/c1-22-12-9-18-16(17(22)6-8-20(22)26)5-7-19-23(18,2)13-15(14-25)21(27)24(19)10-3-4-11-24;/h7,13,16-18,20,26H,3-6,8-12H2,1-2H3;1H4/t16?,17?,18?,20?,22?,23-;/m1./s1.

What are the key properties of (10S)-17-hydroxy-10,13-dimethyl-3-oxospiro[8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-4,1'-cyclopentane]-2-carbonitrile;methane?

(10S)-17-hydroxy-10,13-dimethyl-3-oxospiro[8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-4,1'-cyclopentane]-2-carbonitrile;methane has a molecular weight of 381.56 g/mol, XLogP of 5.36, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (10S)-17-hydroxy-10,13-dimethyl-3-oxospiro[8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-4,1'-cyclopentane]-2-carbonitrile;methane is sourced from PubChem (CID 143902502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).