(9S,14S,17S)-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

C24H31NO2 — CID 70657812

IUPAC(9S,14S,17S)-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
SMILESCC12C=C(C#N)C(=O)C3(CCCC3)C1=CCC1[C@@H]2CCC2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C24H31NO2/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/t16?,17-,18-,20-,22?,23?/m0/s1
InChIKeyGBQYZEZUSITNSN-NHLKEHSWSA-N
MW365.52 g/mol
LogP4.72
Rot. Bonds

About (9S,14S,17S)-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

(9S,14S,17S)-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 (PubChem CID 70657812) has the molecular formula C24H31NO2 and a molecular weight of 365.52 g/mol. Its IUPAC name is (9S,14S,17S)-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.

Molecular Properties

Compound Name(9S,14S,17S)-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
PubChem CID70657812
Molecular FormulaC24H31NO2
Molecular Weight365.52 g/mol
Exact Mass365.24
IUPAC Name(9S,14S,17S)-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
SMILESCC12C=C(C#N)C(=O)C3(CCCC3)C1=CCC1[C@@H]2CCC2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C24H31NO2/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/t16?,17-,18-,20-,22?,23?/m0/s1
InChIKeyGBQYZEZUSITNSN-NHLKEHSWSA-N
XLogP4.72
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (9S,14S,17S)-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 with MolForge

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Related Compounds

(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
(9S,10S,13S,14S)-10,13-dimethyl-3,17-dioxospiro[7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-4,1'-cyclopentane]-2-carbonitrile
CID 121360072
CID 118650146
CID 118650146
(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]chromene-1,7-diol
CID 66708260
(8R,9R,10R,13S,14S)-10,13-dimethyl-1,2-dimethylidene-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 57018392
(8R,9S,10R,13S,14S)-4,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 90885986
(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]thiochromene-1,7-diol
CID 66708097
10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4,17-triol
CID 621802
(8R,9R,10R,13S,14S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carbaldehyde
CID 57180454
(3R,8R,9S,10R,13R,14R,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 968809
(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 11872753
(8R,9S,10R,13S,14S,17S)-3,3,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 69402194

Frequently Asked Questions

What is the IUPAC name of (9S,14S,17S)-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?
The IUPAC name of (9S,14S,17S)-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 (CID 70657812) is (9S,14S,17S)-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.
What is the SMILES notation for (9S,14S,17S)-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?
The canonical SMILES for (9S,14S,17S)-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 is CC12C=C(C#N)C(=O)C3(CCCC3)C1=CCC1[C@@H]2CCC2(C)[C@@H](O)CC[C@@H]12.
What is the InChIKey of (9S,14S,17S)-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?
The InChIKey is GBQYZEZUSITNSN-NHLKEHSWSA-N. The full InChI is InChI=1S/C24H31NO2/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/t16?,17-,18-,20-,22?,23?/m0/s1.
What are the key properties of (9S,14S,17S)-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?
(9S,14S,17S)-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 has a molecular weight of 365.52 g/mol, XLogP of 4.72, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,14S,17S)-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 is sourced from PubChem (CID 70657812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).