[(9R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-7-(1,1,2,2-tetracyanoethyl)-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C36H46N4O2 — CID 57371020

IUPAC[(9R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-7-(1,1,2,2-tetracyanoethyl)-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1CC[C@@]2(C)C(=CC(C(C#N)(C#N)C(C#N)C#N)C3=C4CC[C@H]([C@H](C)C=C[C@H](C)C(C)C)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C36H46N4O2/c1-22(2)23(3)8-9-24(4)29-10-11-30-33-31(13-15-35(29,30)7)34(6)14-12-28(42-25(5)41)16-26(34)17-32(33)36(20-39,21-40)27(18-37)19-38/h8-9,17,22-24,27-29,31-32H,10-16H2,1-7H3/t23-,24+,28?,29+,31-,32?,34-,35+/m0/s1
InChIKeyUGGOITQOTPKNPF-MJKWNULTSA-N
MW566.79 g/mol
LogP7.97
Rot. Bonds7

About [(9R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-7-(1,1,2,2-tetracyanoethyl)-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(9R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-7-(1,1,2,2-tetracyanoethyl)-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 57371020) has the molecular formula C36H46N4O2 and a molecular weight of 566.79 g/mol. Its IUPAC name is [(9R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-7-(1,1,2,2-tetracyanoethyl)-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(9R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-7-(1,1,2,2-tetracyanoethyl)-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID57371020
Molecular FormulaC36H46N4O2
Molecular Weight566.79 g/mol
Exact Mass566.36
IUPAC Name[(9R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-7-(1,1,2,2-tetracyanoethyl)-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1CC[C@@]2(C)C(=CC(C(C#N)(C#N)C(C#N)C#N)C3=C4CC[C@H]([C@H](C)C=C[C@H](C)C(C)C)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C36H46N4O2/c1-22(2)23(3)8-9-24(4)29-10-11-30-33-31(13-15-35(29,30)7)34(6)14-12-28(42-25(5)41)16-26(34)17-32(33)36(20-39,21-40)27(18-37)19-38/h8-9,17,22-24,27-29,31-32H,10-16H2,1-7H3/t23-,24+,28?,29+,31-,32?,34-,35+/m0/s1
InChIKeyUGGOITQOTPKNPF-MJKWNULTSA-N
XLogP7.97
TPSA121.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.79
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(9R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-7-(1,1,2,2-tetracyanoethyl)-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate 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

[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 5363425
[(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 6436903
[(3S,10S,13R)-17-[(E,2S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 6432813
[(3S,10S,13R,14R,17S)-17-[(Z,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 162915384
[(3S,8R,9R,10R,13S,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125036681
[(10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 57373494
[(10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl]urea
CID 69017041
[(9R,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 57373528
[17-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 169180102
[(3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 57339329
[(3S,9S,10R,13R,14R,17R)-17-[(E,2R)-5,6-dihydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 131668092
(3S,9R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162900894

Frequently Asked Questions

What is the IUPAC name of [(9R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-7-(1,1,2,2-tetracyanoethyl)-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(9R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-7-(1,1,2,2-tetracyanoethyl)-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 57371020) is [(9R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-7-(1,1,2,2-tetracyanoethyl)-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(9R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-7-(1,1,2,2-tetracyanoethyl)-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(9R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-7-(1,1,2,2-tetracyanoethyl)-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)OC1CC[C@@]2(C)C(=CC(C(C#N)(C#N)C(C#N)C#N)C3=C4CC[C@H]([C@H](C)C=C[C@H](C)C(C)C)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of [(9R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-7-(1,1,2,2-tetracyanoethyl)-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is UGGOITQOTPKNPF-MJKWNULTSA-N. The full InChI is InChI=1S/C36H46N4O2/c1-22(2)23(3)8-9-24(4)29-10-11-30-33-31(13-15-35(29,30)7)34(6)14-12-28(42-25(5)41)16-26(34)17-32(33)36(20-39,21-40)27(18-37)19-38/h8-9,17,22-24,27-29,31-32H,10-16H2,1-7H3/t23-,24+,28?,29+,31-,32?,34-,35+/m0/s1.
What are the key properties of [(9R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-7-(1,1,2,2-tetracyanoethyl)-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(9R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-7-(1,1,2,2-tetracyanoethyl)-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 566.79 g/mol, XLogP of 7.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(9R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-7-(1,1,2,2-tetracyanoethyl)-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 57371020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).