(7S,8R,9S,10R,13S,14S,17S)-7-cyclopropyl-13,17-dimethyl-16-methylidene-3-oxo-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile

C24H31NO — CID 90979259

IUPAC(7S,8R,9S,10R,13S,14S,17S)-7-cyclopropyl-13,17-dimethyl-16-methylidene-3-oxo-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
SMILESC=C1C[C@H]2[C@H]3[C@H](CC[C@]2(C)[C@@]1(C)C#N)[C@H]1CCC(=O)C=C1C[C@H]3C1CC1
InChIInChI=1S/C24H31NO/c1-14-10-21-22-19(8-9-23(21,2)24(14,3)13-25)18-7-6-17(26)11-16(18)12-20(22)15-4-5-15/h11,15,18-22H,1,4-10,12H2,2-3H3/t18-,19+,20-,21-,22-,23-,24-/m0/s1
InChIKeyUSWJNNHZSLENAP-IWMXCVPLSA-N
MW349.52 g/mol
LogP5.46
Rot. Bonds1

About (7S,8R,9S,10R,13S,14S,17S)-7-cyclopropyl-13,17-dimethyl-16-methylidene-3-oxo-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile

(7S,8R,9S,10R,13S,14S,17S)-7-cyclopropyl-13,17-dimethyl-16-methylidene-3-oxo-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile (PubChem CID 90979259) has the molecular formula C24H31NO and a molecular weight of 349.52 g/mol. Its IUPAC name is (7S,8R,9S,10R,13S,14S,17S)-7-cyclopropyl-13,17-dimethyl-16-methylidene-3-oxo-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile.

Molecular Properties

Compound Name(7S,8R,9S,10R,13S,14S,17S)-7-cyclopropyl-13,17-dimethyl-16-methylidene-3-oxo-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
PubChem CID90979259
Molecular FormulaC24H31NO
Molecular Weight349.52 g/mol
Exact Mass349.24
IUPAC Name(7S,8R,9S,10R,13S,14S,17S)-7-cyclopropyl-13,17-dimethyl-16-methylidene-3-oxo-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
SMILESC=C1C[C@H]2[C@H]3[C@H](CC[C@]2(C)[C@@]1(C)C#N)[C@H]1CCC(=O)C=C1C[C@H]3C1CC1
InChIInChI=1S/C24H31NO/c1-14-10-21-22-19(8-9-23(21,2)24(14,3)13-25)18-7-6-17(26)11-16(18)12-20(22)15-4-5-15/h11,15,18-22H,1,4-10,12H2,2-3H3/t18-,19+,20-,21-,22-,23-,24-/m0/s1
InChIKeyUSWJNNHZSLENAP-IWMXCVPLSA-N
XLogP5.46
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.52
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (7S,8R,9S,10R,13S,14S,17S)-7-cyclopropyl-13,17-dimethyl-16-methylidene-3-oxo-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2S,3R,5S,6S,7S,10S,11R,18R)-18-cyclopropyl-6,7-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene-6-carbonitrile
CID 25126299
(5S,7'S,18'S)-18'-cyclopropyl-7'-methylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione
CID 59612712
(1R,2S,3R,5S,6S,7S,10S,11R,18R)-18-ethyl-6,7-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene-6-carbonitrile
CID 25125975
13,17-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 91511647
9-cyclopropyl-7-ethyl-7-methyl-8-propyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one
CID 70992227
(7S,8R,9S,10R,13S,14S,17S)-7-ethenyl-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 25124607
[(Z)-2-[(1R,2S,3S,5S,6R,7S,10S,11R,18R)-18-cyclopropyl-6-hydroxy-7-methyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]ethenyl] hydrogen carbonate
CID 70893491
(7R,8R,9S,10R,13S,14S,17R)-13-methyl-3,5'-dioxospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-7-carbonitrile
CID 90679210
(7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-17-[(E)-2-iodoethenyl]-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7-carbonitrile
CID 11316899
(7R,13S,17R)-17-hydroxy-17-[(Z)-2-iodoethenyl]-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7-carbonitrile
CID 10366543
(7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-17-[(E)-2-(125I)iodoethenyl]-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7-carbonitrile
CID 11190132
(8R,9S,10R,13S,14S,17R)-13-methyl-3-oxo-17-prop-2-enyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 25123625

Frequently Asked Questions

What is the IUPAC name of (7S,8R,9S,10R,13S,14S,17S)-7-cyclopropyl-13,17-dimethyl-16-methylidene-3-oxo-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile?
The IUPAC name of (7S,8R,9S,10R,13S,14S,17S)-7-cyclopropyl-13,17-dimethyl-16-methylidene-3-oxo-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile (CID 90979259) is (7S,8R,9S,10R,13S,14S,17S)-7-cyclopropyl-13,17-dimethyl-16-methylidene-3-oxo-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile.
What is the SMILES notation for (7S,8R,9S,10R,13S,14S,17S)-7-cyclopropyl-13,17-dimethyl-16-methylidene-3-oxo-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile?
The canonical SMILES for (7S,8R,9S,10R,13S,14S,17S)-7-cyclopropyl-13,17-dimethyl-16-methylidene-3-oxo-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile is C=C1C[C@H]2[C@H]3[C@H](CC[C@]2(C)[C@@]1(C)C#N)[C@H]1CCC(=O)C=C1C[C@H]3C1CC1.
What is the InChIKey of (7S,8R,9S,10R,13S,14S,17S)-7-cyclopropyl-13,17-dimethyl-16-methylidene-3-oxo-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile?
The InChIKey is USWJNNHZSLENAP-IWMXCVPLSA-N. The full InChI is InChI=1S/C24H31NO/c1-14-10-21-22-19(8-9-23(21,2)24(14,3)13-25)18-7-6-17(26)11-16(18)12-20(22)15-4-5-15/h11,15,18-22H,1,4-10,12H2,2-3H3/t18-,19+,20-,21-,22-,23-,24-/m0/s1.
What are the key properties of (7S,8R,9S,10R,13S,14S,17S)-7-cyclopropyl-13,17-dimethyl-16-methylidene-3-oxo-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile?
(7S,8R,9S,10R,13S,14S,17S)-7-cyclopropyl-13,17-dimethyl-16-methylidene-3-oxo-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile has a molecular weight of 349.52 g/mol, XLogP of 5.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8R,9S,10R,13S,14S,17S)-7-cyclopropyl-13,17-dimethyl-16-methylidene-3-oxo-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile is sourced from PubChem (CID 90979259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).