(8S,9S,10R,11R,13S,14R,17R)-11,17-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 162876529

IUPAC(8S,9S,10R,11R,13S,14R,17R)-11,17-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]2[C@H](O)C[C@@]2(C)[C@@H]1CC[C@]2(O)C#N
InChIInChI=1S/C20H27NO3/c1-18-7-5-13(22)9-12(18)3-4-14-15-6-8-20(24,11-21)19(15,2)10-16(23)17(14)18/h9,14-17,23-24H,3-8,10H2,1-2H3/t14-,15+,16+,17+,18-,19-,20-/m0/s1
InChIKeySWAJIWWXRRYRDI-YQXKYMSPSA-N
MW329.44 g/mol
LogP2.74
Rot. Bonds

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

(8S,9S,10R,11R,13S,14R,17R)-11,17-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 162876529) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is (8S,9S,10R,11R,13S,14R,17R)-11,17-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(8S,9S,10R,11R,13S,14R,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
PubChem CID162876529
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name(8S,9S,10R,11R,13S,14R,17R)-11,17-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]2[C@H](O)C[C@@]2(C)[C@@H]1CC[C@]2(O)C#N
InChIInChI=1S/C20H27NO3/c1-18-7-5-13(22)9-12(18)3-4-14-15-6-8-20(24,11-21)19(15,2)10-16(23)17(14)18/h9,14-17,23-24H,3-8,10H2,1-2H3/t14-,15+,16+,17+,18-,19-,20-/m0/s1
InChIKeySWAJIWWXRRYRDI-YQXKYMSPSA-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 (8S,9S,10R,11R,13S,14R,17R)-11,17-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,9S,10S,11R,13R,14R,17R)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11891534
(8R,9S,10R,11R,13R,14R,17R)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11891537
(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
(10R,13S,17R)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 42620534
(8R,9R,10R,11R,13R,14R,17S)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124918404
(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 15593642
(8R,9R,10S,11S,13R,14R,17S)-11,17-dihydroxy-10,13-dimethyl-17-prop-1-en-2-yl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 162804837
(8R,9R,10R,11R,13R,14R,17R)-11,17-dihydroxy-10,13-dimethyl-17-prop-1-en-2-yl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124916747
11-hydroxy-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 21133122
(10R,11R,13S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 56635598
(8S,9R,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 87879910

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,11R,13S,14R,17R)-11,17-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 (8S,9S,10R,11R,13S,14R,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile (CID 162876529) is (8S,9S,10R,11R,13S,14R,17R)-11,17-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 (8S,9S,10R,11R,13S,14R,17R)-11,17-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 (8S,9S,10R,11R,13S,14R,17R)-11,17-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]2[C@H](O)C[C@@]2(C)[C@@H]1CC[C@]2(O)C#N.
What is the InChIKey of (8S,9S,10R,11R,13S,14R,17R)-11,17-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 SWAJIWWXRRYRDI-YQXKYMSPSA-N. The full InChI is InChI=1S/C20H27NO3/c1-18-7-5-13(22)9-12(18)3-4-14-15-6-8-20(24,11-21)19(15,2)10-16(23)17(14)18/h9,14-17,23-24H,3-8,10H2,1-2H3/t14-,15+,16+,17+,18-,19-,20-/m0/s1.
What are the key properties of (8S,9S,10R,11R,13S,14R,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile?
(8S,9S,10R,11R,13S,14R,17R)-11,17-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 (8S,9S,10R,11R,13S,14R,17R)-11,17-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 162876529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).