[(3S,9S,10S,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] 3,5-dinitrobenzoate

C35H46N2O6 — CID 72710714

IUPAC[(3S,9S,10S,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] 3,5-dinitrobenzoate
SMILESCC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](OC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)CC[C@@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C35H46N2O6/c1-21(2)22(3)7-8-23(4)30-11-12-31-29-10-9-25-19-28(13-15-34(25,5)32(29)14-16-35(30,31)6)43-33(38)24-17-26(36(39)40)20-27(18-24)37(41)42/h7-10,17-18,20-23,28,30-32H,11-16,19H2,1-6H3/b8-7+/t22-,23+,28-,30+,31-,32-,34+,35+/m0/s1
InChIKeyZLVWWOPHWGBVTH-BLSCZQLXSA-N
MW590.76 g/mol
LogP9.01
Rot. Bonds8

About [(3S,9S,10S,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] 3,5-dinitrobenzoate

[(3S,9S,10S,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] 3,5-dinitrobenzoate (PubChem CID 72710714) has the molecular formula C35H46N2O6 and a molecular weight of 590.76 g/mol. Its IUPAC name is [(3S,9S,10S,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] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[(3S,9S,10S,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] 3,5-dinitrobenzoate
PubChem CID72710714
Molecular FormulaC35H46N2O6
Molecular Weight590.76 g/mol
Exact Mass590.34
IUPAC Name[(3S,9S,10S,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] 3,5-dinitrobenzoate
SMILESCC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](OC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)CC[C@@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C35H46N2O6/c1-21(2)22(3)7-8-23(4)30-11-12-31-29-10-9-25-19-28(13-15-34(25,5)32(29)14-16-35(30,31)6)43-33(38)24-17-26(36(39)40)20-27(18-24)37(41)42/h7-10,17-18,20-23,28,30-32H,11-16,19H2,1-6H3/b8-7+/t22-,23+,28-,30+,31-,32-,34+,35+/m0/s1
InChIKeyZLVWWOPHWGBVTH-BLSCZQLXSA-N
XLogP9.01
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.76
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(3S,9S,10S,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] 3,5-dinitrobenzoate 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

[(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,10R,13R,17R)-17-[(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] hydrogen sulfate
CID 57278086
[(3S,10R,13R,17R)-17-[(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] 3-phenylprop-2-enoate
CID 66778677
[(9S,10R,13R,14R,17R)-17-[(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] octadeca-9,12,15-trienoate
CID 54366730
[(3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhepta-3,5-dien-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 163069188
[17-(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] hexadec-9-enoate
CID 74441050
(3S,9S,10R,13R,14R,17R)-17-[(2R,5S)-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-ol
CID 70544775
(3S,9S,10R,13R,14R,17S)-17-[(E,2S,5S)-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-ol
CID 163000930
(9R,10R,13R,14R,17S)-17-[(E)-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-ol
CID 163000927
(3S,9S,10R,13R,14S,17R)-17-[(Z,2S,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-ol
CID 125126218
(3S,10R,13R)-17-(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-ol
CID 91171783
(3R,9S,10R,13S,14S,17S)-17-[(E,2S,5S)-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-ol
CID 124897130

Frequently Asked Questions

What is the IUPAC name of [(3S,9S,10S,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] 3,5-dinitrobenzoate?
The IUPAC name of [(3S,9S,10S,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] 3,5-dinitrobenzoate (CID 72710714) is [(3S,9S,10S,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] 3,5-dinitrobenzoate.
What is the SMILES notation for [(3S,9S,10S,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] 3,5-dinitrobenzoate?
The canonical SMILES for [(3S,9S,10S,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] 3,5-dinitrobenzoate is CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](OC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)CC[C@@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(3S,9S,10S,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] 3,5-dinitrobenzoate?
The InChIKey is ZLVWWOPHWGBVTH-BLSCZQLXSA-N. The full InChI is InChI=1S/C35H46N2O6/c1-21(2)22(3)7-8-23(4)30-11-12-31-29-10-9-25-19-28(13-15-34(25,5)32(29)14-16-35(30,31)6)43-33(38)24-17-26(36(39)40)20-27(18-24)37(41)42/h7-10,17-18,20-23,28,30-32H,11-16,19H2,1-6H3/b8-7+/t22-,23+,28-,30+,31-,32-,34+,35+/m0/s1.
What are the key properties of [(3S,9S,10S,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] 3,5-dinitrobenzoate?
[(3S,9S,10S,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] 3,5-dinitrobenzoate has a molecular weight of 590.76 g/mol, XLogP of 9.01, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,9S,10S,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] 3,5-dinitrobenzoate is sourced from PubChem (CID 72710714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).