(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

C24H29NO2 — CID 121360072

IUPAC(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
SMILESC[C@]12C=C(C#N)C(=O)C3(CCCC3)C1=CCC1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C24H29NO2/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/h7,13,16-18H,3-6,8-12H2,1-2H3/t16?,17-,18-,22-,23+/m0/s1
InChIKeyGFXCMSMTUCNLAN-VXSYHQRCSA-N
MW363.50 g/mol
LogP4.93
Rot. Bonds

About (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

(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 (PubChem CID 121360072) has the molecular formula C24H29NO2 and a molecular weight of 363.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID121360072
Molecular FormulaC24H29NO2
Molecular Weight363.50 g/mol
Exact Mass363.22
IUPAC Name(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
SMILESC[C@]12C=C(C#N)C(=O)C3(CCCC3)C1=CCC1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C24H29NO2/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/h7,13,16-18H,3-6,8-12H2,1-2H3/t16?,17-,18-,22-,23+/m0/s1
InChIKeyGFXCMSMTUCNLAN-VXSYHQRCSA-N
XLogP4.93
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 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
CID 118650146
CID 118650146
(3S,8S,9R,10R,13S,14R)-3-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 124921049
3,4-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 18978539
(3aS,3bR,9aR,9bS,11aS)-6,9a,11a-trimethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydroindeno[5,4-f]quinoline-1,7-dione
CID 10063447
(3S,8R,13S)-3-hydroxy-3,10,13-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one;methane
CID 144728637
2-[(8R,9R,10S,13S,14S)-13-methyl-3,17-dioxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]acetonitrile
CID 57211179
(10R,13S)-3-iodo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 89214920
(10R,13S)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 11076511
(3S,8S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 23968375
(3R,8R,9S,10R,13S,14S)-3-chloro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 13252866
(4S,8R,9S,10R,13S,14S)-4-ethyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 11001084

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12C=C(C#N)C(=O)C3(CCCC3)C1=CCC1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is GFXCMSMTUCNLAN-VXSYHQRCSA-N. The full InChI is InChI=1S/C24H29NO2/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/h7,13,16-18H,3-6,8-12H2,1-2H3/t16?,17-,18-,22-,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 363.50 g/mol, XLogP of 4.93, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 121360072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).