6-[(3R,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxo-1H-pyridine-3,4-dicarbonitrile

C26H31N3O2 — CID 99565548

IUPAC6-[(3R,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxo-1H-pyridine-3,4-dicarbonitrile
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@H]2c1cc(C#N)c(C#N)c(=O)[nH]1
InChIInChI=1S/C26H31N3O2/c1-25-9-7-17(30)12-16(25)3-4-18-20-5-6-22(26(20,2)10-8-21(18)25)23-11-15(13-27)19(14-28)24(31)29-23/h3,11,17-18,20-22,30H,4-10,12H2,1-2H3,(H,29,31)/t17-,18+,20+,21+,22+,25+,26+/m1/s1
InChIKeyDJFWMEYJFDXCMF-LYQJRQHOSA-N
MW417.55 g/mol
LogP4.53
Rot. Bonds1

About 6-[(3R,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxo-1H-pyridine-3,4-dicarbonitrile

6-[(3R,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxo-1H-pyridine-3,4-dicarbonitrile (PubChem CID 99565548) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 6-[(3R,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxo-1H-pyridine-3,4-dicarbonitrile.

Molecular Properties

Compound Name6-[(3R,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxo-1H-pyridine-3,4-dicarbonitrile
PubChem CID99565548
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name6-[(3R,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxo-1H-pyridine-3,4-dicarbonitrile
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@H]2c1cc(C#N)c(C#N)c(=O)[nH]1
InChIInChI=1S/C26H31N3O2/c1-25-9-7-17(30)12-16(25)3-4-18-20-5-6-22(26(20,2)10-8-21(18)25)23-11-15(13-27)19(14-28)24(31)29-23/h3,11,17-18,20-22,30H,4-10,12H2,1-2H3,(H,29,31)/t17-,18+,20+,21+,22+,25+,26+/m1/s1
InChIKeyDJFWMEYJFDXCMF-LYQJRQHOSA-N
XLogP4.53
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[(3R,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxo-1H-pyridine-3,4-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-oxo-4-phenyl-7H-thieno[2,3-b]pyridine-5-carbonitrile
CID 72737549
(3S,8S,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde
CID 174380225
(3S,10R,13S,17S)-17-bromo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134934576
5-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,3-oxazolidin-2-one
CID 102029533
(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
(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
2-[1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylidene]propanedinitrile
CID 71481909
3-[(3S,8S,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 70627194
(3S,10R,13S,17S)-17-chloro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134934003
(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

Frequently Asked Questions

What is the IUPAC name of 6-[(3R,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxo-1H-pyridine-3,4-dicarbonitrile?
The IUPAC name of 6-[(3R,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxo-1H-pyridine-3,4-dicarbonitrile (CID 99565548) is 6-[(3R,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxo-1H-pyridine-3,4-dicarbonitrile.
What is the SMILES notation for 6-[(3R,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxo-1H-pyridine-3,4-dicarbonitrile?
The canonical SMILES for 6-[(3R,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxo-1H-pyridine-3,4-dicarbonitrile is C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@H]2c1cc(C#N)c(C#N)c(=O)[nH]1.
What is the InChIKey of 6-[(3R,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxo-1H-pyridine-3,4-dicarbonitrile?
The InChIKey is DJFWMEYJFDXCMF-LYQJRQHOSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-25-9-7-17(30)12-16(25)3-4-18-20-5-6-22(26(20,2)10-8-21(18)25)23-11-15(13-27)19(14-28)24(31)29-23/h3,11,17-18,20-22,30H,4-10,12H2,1-2H3,(H,29,31)/t17-,18+,20+,21+,22+,25+,26+/m1/s1.
What are the key properties of 6-[(3R,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxo-1H-pyridine-3,4-dicarbonitrile?
6-[(3R,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxo-1H-pyridine-3,4-dicarbonitrile has a molecular weight of 417.55 g/mol, XLogP of 4.53, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxo-1H-pyridine-3,4-dicarbonitrile is sourced from PubChem (CID 99565548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).