(3S,8R,9S,10R,13S,14R,15R,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-15-carbonitrile

C20H29NO2 — CID 14234134

IUPAC(3S,8R,9S,10R,13S,14R,15R,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-15-carbonitrile
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1[C@H](C#N)C[C@@H]2O
InChIInChI=1S/C20H29NO2/c1-19-7-5-14(22)10-13(19)3-4-15-16(19)6-8-20(2)17(23)9-12(11-21)18(15)20/h3,12,14-18,22-23H,4-10H2,1-2H3/t12-,14-,15+,16-,17-,18-,19-,20+/m0/s1
InChIKeyACTAGPUFYKUNBZ-QSYSCANKSA-N
MW315.46 g/mol
LogP3.42
Rot. Bonds

About (3S,8R,9S,10R,13S,14R,15R,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-15-carbonitrile

(3S,8R,9S,10R,13S,14R,15R,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-15-carbonitrile (PubChem CID 14234134) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14R,15R,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-15-carbonitrile.

Molecular Properties

Compound Name(3S,8R,9S,10R,13S,14R,15R,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-15-carbonitrile
PubChem CID14234134
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Name(3S,8R,9S,10R,13S,14R,15R,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-15-carbonitrile
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1[C@H](C#N)C[C@@H]2O
InChIInChI=1S/C20H29NO2/c1-19-7-5-14(22)10-13(19)3-4-15-16(19)6-8-20(2)17(23)9-12(11-21)18(15)20/h3,12,14-18,22-23H,4-10H2,1-2H3/t12-,14-,15+,16-,17-,18-,19-,20+/m0/s1
InChIKeyACTAGPUFYKUNBZ-QSYSCANKSA-N
XLogP3.42
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,8R,9S,10R,13S,14R,15R,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-15-carbonitrile with MolForge

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Related Compounds

(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,15,17-triol
CID 21121805
(3S,10R,13S,16R)-3,16-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 70907795
(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 11872753
(3S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 163018791
(3R,8R,9S,10R,13R,14R,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 968809
(3R,10R,13S,16S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 53481647
[(3S,8R,9S,10R,13S,14R,15S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl]methyl acetate
CID 70421981
(1R,2R,7S,10S,11R)-14-hydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-en-6-one
CID 141110169
(3S,8R,9S,10R,13S,14S,16S,17R)-17-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 24833712
(3S,8S,9R,10R,13S,14R,17R)-17-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 7235978
(10R,13S)-17-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 17369985
(3R,8R,9S,10R,13R,14R,16S,17R)-17-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 163124118

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13S,14R,15R,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-15-carbonitrile?
The IUPAC name of (3S,8R,9S,10R,13S,14R,15R,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-15-carbonitrile (CID 14234134) is (3S,8R,9S,10R,13S,14R,15R,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-15-carbonitrile.
What is the SMILES notation for (3S,8R,9S,10R,13S,14R,15R,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-15-carbonitrile?
The canonical SMILES for (3S,8R,9S,10R,13S,14R,15R,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-15-carbonitrile is C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1[C@H](C#N)C[C@@H]2O.
What is the InChIKey of (3S,8R,9S,10R,13S,14R,15R,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-15-carbonitrile?
The InChIKey is ACTAGPUFYKUNBZ-QSYSCANKSA-N. The full InChI is InChI=1S/C20H29NO2/c1-19-7-5-14(22)10-13(19)3-4-15-16(19)6-8-20(2)17(23)9-12(11-21)18(15)20/h3,12,14-18,22-23H,4-10H2,1-2H3/t12-,14-,15+,16-,17-,18-,19-,20+/m0/s1.
What are the key properties of (3S,8R,9S,10R,13S,14R,15R,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-15-carbonitrile?
(3S,8R,9S,10R,13S,14R,15R,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-15-carbonitrile has a molecular weight of 315.46 g/mol, XLogP of 3.42, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10R,13S,14R,15R,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-15-carbonitrile is sourced from PubChem (CID 14234134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).