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

C33H36N2O2S — CID 72737549

IUPAC3-[(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
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2c1csc2[nH]c(=O)c(C#N)c(-c3ccccc3)c12
InChIInChI=1S/C33H36N2O2S/c1-32-14-12-21(36)16-20(32)8-9-22-25-10-11-26(33(25,2)15-13-27(22)32)24-18-38-31-29(24)28(19-6-4-3-5-7-19)23(17-34)30(37)35-31/h3-8,18,21-22,25-27,36H,9-16H2,1-2H3,(H,35,37)/t21-,22-,25-,26+,27-,32-,33-/m0/s1
InChIKeyPUATWCHEBCRJCA-NKOQJQJFSA-N
MW524.73 g/mol
LogP7.54
Rot. Bonds2

About 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

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 (PubChem CID 72737549) has the molecular formula C33H36N2O2S and a molecular weight of 524.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID72737549
Molecular FormulaC33H36N2O2S
Molecular Weight524.73 g/mol
Exact Mass524.25
IUPAC Name3-[(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
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2c1csc2[nH]c(=O)c(C#N)c(-c3ccccc3)c12
InChIInChI=1S/C33H36N2O2S/c1-32-14-12-21(36)16-20(32)8-9-22-25-10-11-26(33(25,2)15-13-27(22)32)24-18-38-31-29(24)28(19-6-4-3-5-7-19)23(17-34)30(37)35-31/h3-8,18,21-22,25-27,36H,9-16H2,1-2H3,(H,35,37)/t21-,22-,25-,26+,27-,32-,33-/m0/s1
InChIKeyPUATWCHEBCRJCA-NKOQJQJFSA-N
XLogP7.54
TPSA76.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.73
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
4,6-diamino-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]thieno[2,3-b]pyridine-5-carbonitrile
CID 71482204
(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,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
10,13-dimethyl-17-(4-methyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 500142
(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
(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
(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
1-[(3S,10R,13S,17S)-17-deuterio-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 154792924
(8R,9R,10R,13S,14S)-10,13-dimethyl-17-nitroso-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91595784

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2c1csc2[nH]c(=O)c(C#N)c(-c3ccccc3)c12.
What is the InChIKey of 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?
The InChIKey is PUATWCHEBCRJCA-NKOQJQJFSA-N. The full InChI is InChI=1S/C33H36N2O2S/c1-32-14-12-21(36)16-20(32)8-9-22-25-10-11-26(33(25,2)15-13-27(22)32)24-18-38-31-29(24)28(19-6-4-3-5-7-19)23(17-34)30(37)35-31/h3-8,18,21-22,25-27,36H,9-16H2,1-2H3,(H,35,37)/t21-,22-,25-,26+,27-,32-,33-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 524.73 g/mol, XLogP of 7.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 72737549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).