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

C19H25NO — CID 67979700

IUPAC(8R,9S,10R,13S,14S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(=O)C(C#N)C[C@@H]3[C@H]1CC2
InChIInChI=1S/C19H25NO/c1-19-7-2-3-17(19)15-5-4-12-10-18(21)13(11-20)9-16(12)14(15)6-8-19/h10,13-17H,2-9H2,1H3/t13?,14-,15+,16-,17-,19-/m0/s1
InChIKeyXLYQGGHQLAVORB-AUYUWOROSA-N
MW283.41 g/mol
LogP4.27
Rot. Bonds

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

(8R,9S,10R,13S,14S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile (PubChem CID 67979700) has the molecular formula C19H25NO and a molecular weight of 283.41 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile
PubChem CID67979700
Molecular FormulaC19H25NO
Molecular Weight283.41 g/mol
Exact Mass283.19
IUPAC Name(8R,9S,10R,13S,14S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(=O)C(C#N)C[C@@H]3[C@H]1CC2
InChIInChI=1S/C19H25NO/c1-19-7-2-3-17(19)15-5-4-12-10-18(21)13(11-20)9-16(12)14(15)6-8-19/h10,13-17H,2-9H2,1H3/t13?,14-,15+,16-,17-,19-/m0/s1
InChIKeyXLYQGGHQLAVORB-AUYUWOROSA-N
XLogP4.27
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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

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Related Compounds

(8R,9S,10R,13S,14S)-13-methyl-2-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 67566964
(8R,9S,10R,13S,14S)-13-methyl-2-(4-pyridin-3-ylphenyl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 67619119
(3aS,3bR,9aR,9bS,11aS)-11a-methyl-2,3,3a,3b,4,5,8,9,9a,9b,10,11-dodecahydro-1H-indeno[5,4-f]isochromene
CID 173156253
10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22921688
17-hydroxy-2,13,17-trimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 14179
(10S,13S)-10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methane
CID 158949154
(8R,9S,10R,13S,14S)-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-ol
CID 70544004
(2R)-17-hydroxy-2,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 14170
(1R,2S,7R,10S,11R)-17-formyl-7-methyl-14-oxopentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-ene-13-carbonitrile
CID 123310373
(8R,9S,10R,13S,14S)-13-methyl-6-methylidene-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 149159056
(7S,8R,9S,10R,13S,14S,17R)-7-cyclopropyl-17-ethyl-13-methyl-16-methylidene-3-oxo-1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-2-carbonitrile
CID 123172861
(8S,9R,10R,13S,14S)-1,1-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-3-one
CID 67460270

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile?
The IUPAC name of (8R,9S,10R,13S,14S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile (CID 67979700) is (8R,9S,10R,13S,14S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile.
What is the SMILES notation for (8R,9S,10R,13S,14S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile?
The canonical SMILES for (8R,9S,10R,13S,14S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile is C[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(=O)C(C#N)C[C@@H]3[C@H]1CC2.
What is the InChIKey of (8R,9S,10R,13S,14S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile?
The InChIKey is XLYQGGHQLAVORB-AUYUWOROSA-N. The full InChI is InChI=1S/C19H25NO/c1-19-7-2-3-17(19)15-5-4-12-10-18(21)13(11-20)9-16(12)14(15)6-8-19/h10,13-17H,2-9H2,1H3/t13?,14-,15+,16-,17-,19-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile?
(8R,9S,10R,13S,14S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile has a molecular weight of 283.41 g/mol, XLogP of 4.27, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile is sourced from PubChem (CID 67979700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).