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

C20H27NO — CID 174373926

IUPAC(8S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile
SMILESC[C@]12CC(C#N)CC=C1CC[C@@H]1C2=CC[C@]2(C)[C@H](O)CC[C@@H]12
InChIInChI=1S/C20H27NO/c1-19-10-9-17-15(16(19)7-8-18(19)22)6-5-14-4-3-13(12-21)11-20(14,17)2/h4,9,13,15-16,18,22H,3,5-8,10-11H2,1-2H3/t13?,15-,16-,18+,19-,20-/m0/s1
InChIKeyGVXXULXTBCRPHZ-UJDUQXDRSA-N
MW297.44 g/mol
LogP4.37
Rot. Bonds

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

(8S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile (PubChem CID 174373926) has the molecular formula C20H27NO and a molecular weight of 297.44 g/mol. Its IUPAC name is (8S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile.

Molecular Properties

Compound Name(8S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile
PubChem CID174373926
Molecular FormulaC20H27NO
Molecular Weight297.44 g/mol
Exact Mass297.21
IUPAC Name(8S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile
SMILESC[C@]12CC(C#N)CC=C1CC[C@@H]1C2=CC[C@]2(C)[C@H](O)CC[C@@H]12
InChIInChI=1S/C20H27NO/c1-19-10-9-17-15(16(19)7-8-18(19)22)6-5-14-4-3-13(12-21)11-20(14,17)2/h4,9,13,15-16,18,22H,3,5-8,10-11H2,1-2H3/t13?,15-,16-,18+,19-,20-/m0/s1
InChIKeyGVXXULXTBCRPHZ-UJDUQXDRSA-N
XLogP4.37
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

(3S,8S,10S,13S,14S,17S)-10,13-dimethyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 102243261
10,17-dihydroxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 18436641
3-hydroxy-3a,6,6-trimethyl-1,2,3,4,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-7-one
CID 71450978
(8S,10R,13S,14S,17S)-17-hydroxy-13-methyl-10-prop-1-ynyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 139635641
(8S,10R,13S,14S)-10-[2-(dimethylamino)ethyl]-13-methyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 10641273
(10R,13S,14S,17S)-17-hydroxy-10-(iodomethyl)-13-methyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 11441305
(8S,10R,13S,14S,17S)-17-hydroxy-13-methyl-10-(2-methylsulfanylethyl)-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 67741661
2-[(8S,10S,13R,14S,17R)-17-hydroxy-10-methyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-13-yl]acetonitrile
CID 141429216
(8R,13R,14R)-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol
CID 59912598
ethane;(8R,13R,14R,17R)-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol
CID 91490336
ethane;(13S,14S)-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol
CID 91128042
17-but-1-en-2-yl-10,13-dimethyl-3-methylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 143915274

Frequently Asked Questions

What is the IUPAC name of (8S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile?
The IUPAC name of (8S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile (CID 174373926) is (8S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile.
What is the SMILES notation for (8S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile?
The canonical SMILES for (8S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile is C[C@]12CC(C#N)CC=C1CC[C@@H]1C2=CC[C@]2(C)[C@H](O)CC[C@@H]12.
What is the InChIKey of (8S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile?
The InChIKey is GVXXULXTBCRPHZ-UJDUQXDRSA-N. The full InChI is InChI=1S/C20H27NO/c1-19-10-9-17-15(16(19)7-8-18(19)22)6-5-14-4-3-13(12-21)11-20(14,17)2/h4,9,13,15-16,18,22H,3,5-8,10-11H2,1-2H3/t13?,15-,16-,18+,19-,20-/m0/s1.
What are the key properties of (8S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile?
(8S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile has a molecular weight of 297.44 g/mol, XLogP of 4.37, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile is sourced from PubChem (CID 174373926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).