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

C21H25NO — CID 90906743

IUPAC(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-16-methylidene-3-oxo-2,8,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
SMILESC=C1C[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C#N
InChIInChI=1S/C21H25NO/c1-13-10-18-16-5-4-14-11-15(23)6-8-20(14,2)17(16)7-9-21(18,3)19(13)12-22/h4-5,11,16-19H,1,6-10H2,2-3H3/t16-,17+,18+,19+,20+,21+/m1/s1
InChIKeyGGPVZTZWUGNUBE-CEGNMAFCSA-N
MW307.44 g/mol
LogP4.60
Rot. Bonds

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

(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-16-methylidene-3-oxo-2,8,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile (PubChem CID 90906743) has the molecular formula C21H25NO and a molecular weight of 307.44 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-16-methylidene-3-oxo-2,8,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-16-methylidene-3-oxo-2,8,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
PubChem CID90906743
Molecular FormulaC21H25NO
Molecular Weight307.44 g/mol
Exact Mass307.19
IUPAC Name(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-16-methylidene-3-oxo-2,8,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
SMILESC=C1C[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C#N
InChIInChI=1S/C21H25NO/c1-13-10-18-16-5-4-14-11-15(23)6-8-20(14,2)17(16)7-9-21(18,3)19(13)12-22/h4-5,11,16-19H,1,6-10H2,2-3H3/t16-,17+,18+,19+,20+,21+/m1/s1
InChIKeyGGPVZTZWUGNUBE-CEGNMAFCSA-N
XLogP4.60
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 25125951
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 46236154
(8R,9S,10S,13S,14R)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 163014958
(5S,6S,7S,11R)-7,11-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene-6-carbonitrile
CID 25126931
(1R,2S,3R,5S,6S,7S,10S,11R)-7,11-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene-6-carbonitrile
CID 46234122
3-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-16-methylidene-3-oxo-2,8,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 57007436
(8R,9S,10R,13R,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124897067
actinium;17-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 59877657
potassium;3-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-16-methylidene-3-oxo-2,8,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid;hydride
CID 173418007
(8S,9S,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 124514851
(8S,9R,10S,13S,14R,17S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 11875278
(10R,13S,17S)-17-(1-iodoethyl)-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 59977056

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-16-methylidene-3-oxo-2,8,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile?
The IUPAC name of (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-16-methylidene-3-oxo-2,8,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile (CID 90906743) is (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-16-methylidene-3-oxo-2,8,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile.
What is the SMILES notation for (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-16-methylidene-3-oxo-2,8,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile?
The canonical SMILES for (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-16-methylidene-3-oxo-2,8,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile is C=C1C[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C#N.
What is the InChIKey of (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-16-methylidene-3-oxo-2,8,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile?
The InChIKey is GGPVZTZWUGNUBE-CEGNMAFCSA-N. The full InChI is InChI=1S/C21H25NO/c1-13-10-18-16-5-4-14-11-15(23)6-8-20(14,2)17(16)7-9-21(18,3)19(13)12-22/h4-5,11,16-19H,1,6-10H2,2-3H3/t16-,17+,18+,19+,20+,21+/m1/s1.
What are the key properties of (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-16-methylidene-3-oxo-2,8,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile?
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-16-methylidene-3-oxo-2,8,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile has a molecular weight of 307.44 g/mol, XLogP of 4.60, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-16-methylidene-3-oxo-2,8,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile is sourced from PubChem (CID 90906743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).