1-[(2R,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]ethane-1,1,2,2-tetracarbonitrile

C33H44N4O — CID 125027401

IUPAC1-[(2R,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]ethane-1,1,2,2-tetracarbonitrile
SMILESCC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)[C@@H](C(C#N)(C#N)C(C#N)C#N)C[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C33H44N4O/c1-21(2)7-6-8-22(3)26-11-12-27-25-10-9-23-15-30(38)29(33(19-36,20-37)24(17-34)18-35)16-32(23,5)28(25)13-14-31(26,27)4/h15,21-22,24-29H,6-14,16H2,1-5H3/t22-,25-,26+,27-,28-,29+,31-,32+/m1/s1
InChIKeyMYOMCECJUXXPKF-SQPXRJSQSA-N
MW512.74 g/mol
LogP7.52
Rot. Bonds7

About 1-[(2R,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]ethane-1,1,2,2-tetracarbonitrile

1-[(2R,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]ethane-1,1,2,2-tetracarbonitrile (PubChem CID 125027401) has the molecular formula C33H44N4O and a molecular weight of 512.74 g/mol. Its IUPAC name is 1-[(2R,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]ethane-1,1,2,2-tetracarbonitrile.

Molecular Properties

Compound Name1-[(2R,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]ethane-1,1,2,2-tetracarbonitrile
PubChem CID125027401
Molecular FormulaC33H44N4O
Molecular Weight512.74 g/mol
Exact Mass512.35
IUPAC Name1-[(2R,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]ethane-1,1,2,2-tetracarbonitrile
SMILESCC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)[C@@H](C(C#N)(C#N)C(C#N)C#N)C[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C33H44N4O/c1-21(2)7-6-8-22(3)26-11-12-27-25-10-9-23-15-30(38)29(33(19-36,20-37)24(17-34)18-35)16-32(23,5)28(25)13-14-31(26,27)4/h15,21-22,24-29H,6-14,16H2,1-5H3/t22-,25-,26+,27-,28-,29+,31-,32+/m1/s1
InChIKeyMYOMCECJUXXPKF-SQPXRJSQSA-N
XLogP7.52
TPSA112.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.74
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}

Analyze 1-[(2R,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]ethane-1,1,2,2-tetracarbonitrile with MolForge

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Related Compounds

(2R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2-prop-2-enyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 10251787
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 159132532
10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 167995481
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-thione
CID 139922536
(8S,9S,10R,13R,14S,17R)-2,2-difluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 67070175
3,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 143167435
(2E,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2-(2,2,2-trifluoroethylidene)-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11026997
(NE)-N-[(8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine
CID 130324337
(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 23427634
(3R,8S,9R,10R,13R,14S,17R)-3-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 131632507
(8S,9S,10R,13R,14S,17R)-17-[(2R)-6-chloroheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70694627
(2Z,8S,9S,10R,13R,14S,17R)-2-(ethoxymethylidene)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 15435550

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]ethane-1,1,2,2-tetracarbonitrile?
The IUPAC name of 1-[(2R,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]ethane-1,1,2,2-tetracarbonitrile (CID 125027401) is 1-[(2R,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]ethane-1,1,2,2-tetracarbonitrile.
What is the SMILES notation for 1-[(2R,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]ethane-1,1,2,2-tetracarbonitrile?
The canonical SMILES for 1-[(2R,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]ethane-1,1,2,2-tetracarbonitrile is CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)[C@@H](C(C#N)(C#N)C(C#N)C#N)C[C@]4(C)[C@@H]3CC[C@@]21C.
What is the InChIKey of 1-[(2R,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]ethane-1,1,2,2-tetracarbonitrile?
The InChIKey is MYOMCECJUXXPKF-SQPXRJSQSA-N. The full InChI is InChI=1S/C33H44N4O/c1-21(2)7-6-8-22(3)26-11-12-27-25-10-9-23-15-30(38)29(33(19-36,20-37)24(17-34)18-35)16-32(23,5)28(25)13-14-31(26,27)4/h15,21-22,24-29H,6-14,16H2,1-5H3/t22-,25-,26+,27-,28-,29+,31-,32+/m1/s1.
What are the key properties of 1-[(2R,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]ethane-1,1,2,2-tetracarbonitrile?
1-[(2R,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]ethane-1,1,2,2-tetracarbonitrile has a molecular weight of 512.74 g/mol, XLogP of 7.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]ethane-1,1,2,2-tetracarbonitrile is sourced from PubChem (CID 125027401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).