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

C20H27NO3 — CID 163070777

IUPAC(8R,9S,10R,13S,14R,16R,17R)-16,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
SMILESC[C@]12CCC(=O)C=C1CC[C@H]1[C@H]3C[C@@H](O)[C@](O)(C#N)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C20H27NO3/c1-18-7-5-13(22)9-12(18)3-4-14-15(18)6-8-19(2)16(14)10-17(23)20(19,24)11-21/h9,14-17,23-24H,3-8,10H2,1-2H3/t14-,15+,16-,17-,18+,19+,20-/m1/s1
InChIKeyZYVHLUFQSVBNFH-MXURRZRCSA-N
MW329.44 g/mol
LogP2.74
Rot. Bonds

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

(8R,9S,10R,13S,14R,16R,17R)-16,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile (PubChem CID 163070777) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is (8R,9S,10R,13S,14R,16R,17R)-16,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile.

Molecular Properties

Compound Name(8R,9S,10R,13S,14R,16R,17R)-16,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
PubChem CID163070777
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name(8R,9S,10R,13S,14R,16R,17R)-16,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
SMILESC[C@]12CCC(=O)C=C1CC[C@H]1[C@H]3C[C@@H](O)[C@](O)(C#N)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C20H27NO3/c1-18-7-5-13(22)9-12(18)3-4-14-15(18)6-8-19(2)16(14)10-17(23)20(19,24)11-21/h9,14-17,23-24H,3-8,10H2,1-2H3/t14-,15+,16-,17-,18+,19+,20-/m1/s1
InChIKeyZYVHLUFQSVBNFH-MXURRZRCSA-N
XLogP2.74
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(8S,9R,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 124898787
(8S,9S,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 163028332
(8S,9R,10R,13S,14R,17R)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11869585
12,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 535351
(2'R,8R,9S,10R,13S,14S,17R)-2'-hydroxy-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-one
CID 10448380
2-[(8S,9S,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetonitrile
CID 11914685
(9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 89336606
(9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 135012819
(17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6432567
(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7985137
(8R,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162931702
(8S,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 638016

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14R,16R,17R)-16,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile?
The IUPAC name of (8R,9S,10R,13S,14R,16R,17R)-16,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile (CID 163070777) is (8R,9S,10R,13S,14R,16R,17R)-16,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile.
What is the SMILES notation for (8R,9S,10R,13S,14R,16R,17R)-16,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile?
The canonical SMILES for (8R,9S,10R,13S,14R,16R,17R)-16,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile is C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]3C[C@@H](O)[C@](O)(C#N)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of (8R,9S,10R,13S,14R,16R,17R)-16,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile?
The InChIKey is ZYVHLUFQSVBNFH-MXURRZRCSA-N. The full InChI is InChI=1S/C20H27NO3/c1-18-7-5-13(22)9-12(18)3-4-14-15(18)6-8-19(2)16(14)10-17(23)20(19,24)11-21/h9,14-17,23-24H,3-8,10H2,1-2H3/t14-,15+,16-,17-,18+,19+,20-/m1/s1.
What are the key properties of (8R,9S,10R,13S,14R,16R,17R)-16,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile?
(8R,9S,10R,13S,14R,16R,17R)-16,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile has a molecular weight of 329.44 g/mol, XLogP of 2.74, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14R,16R,17R)-16,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile is sourced from PubChem (CID 163070777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).