(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-12-[(4-methylphenyl)sulfonylhydrazinylidene]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

C31H46N2O4S — CID 70513249

IUPAC(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-12-[(4-methylphenyl)sulfonylhydrazinylidene]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESCc1ccc(S(=O)(=O)NN=C2C[C@H]3[C@@H](CCC4CCCC[C@@]43C)[C@@H]3CC[C@H]([C@H](C)CCC(=O)O)[C@@]23C)cc1
InChIInChI=1S/C31H46N2O4S/c1-20-8-12-23(13-9-20)38(36,37)33-32-28-19-27-24(14-11-22-7-5-6-18-30(22,27)3)26-16-15-25(31(26,28)4)21(2)10-17-29(34)35/h8-9,12-13,21-22,24-27,33H,5-7,10-11,14-19H2,1-4H3,(H,34,35)/t21-,22?,24+,25-,26+,27+,30+,31-/m1/s1
InChIKeyVLUITZCDVRTXEI-BVYHXYFFSA-N
MW542.79 g/mol
LogP6.79
Rot. Bonds7

About (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-12-[(4-methylphenyl)sulfonylhydrazinylidene]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-12-[(4-methylphenyl)sulfonylhydrazinylidene]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid (PubChem CID 70513249) has the molecular formula C31H46N2O4S and a molecular weight of 542.79 g/mol. Its IUPAC name is (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-12-[(4-methylphenyl)sulfonylhydrazinylidene]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid.

Molecular Properties

Compound Name(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-12-[(4-methylphenyl)sulfonylhydrazinylidene]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
PubChem CID70513249
Molecular FormulaC31H46N2O4S
Molecular Weight542.79 g/mol
Exact Mass542.32
IUPAC Name(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-12-[(4-methylphenyl)sulfonylhydrazinylidene]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESCc1ccc(S(=O)(=O)NN=C2C[C@H]3[C@@H](CCC4CCCC[C@@]43C)[C@@H]3CC[C@H]([C@H](C)CCC(=O)O)[C@@]23C)cc1
InChIInChI=1S/C31H46N2O4S/c1-20-8-12-23(13-9-20)38(36,37)33-32-28-19-27-24(14-11-22-7-5-6-18-30(22,27)3)26-16-15-25(31(26,28)4)21(2)10-17-29(34)35/h8-9,12-13,21-22,24-27,33H,5-7,10-11,14-19H2,1-4H3,(H,34,35)/t21-,22?,24+,25-,26+,27+,30+,31-/m1/s1
InChIKeyVLUITZCDVRTXEI-BVYHXYFFSA-N
XLogP6.79
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.79
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-12-[(4-methylphenyl)sulfonylhydrazinylidene]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-12-[(4-methylphenyl)sulfonylhydrazinylidene]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
The IUPAC name of (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-12-[(4-methylphenyl)sulfonylhydrazinylidene]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 70513249) is (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-12-[(4-methylphenyl)sulfonylhydrazinylidene]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid.
What is the SMILES notation for (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-12-[(4-methylphenyl)sulfonylhydrazinylidene]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
The canonical SMILES for (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-12-[(4-methylphenyl)sulfonylhydrazinylidene]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid is Cc1ccc(S(=O)(=O)NN=C2C[C@H]3[C@@H](CCC4CCCC[C@@]43C)[C@@H]3CC[C@H]([C@H](C)CCC(=O)O)[C@@]23C)cc1.
What is the InChIKey of (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-12-[(4-methylphenyl)sulfonylhydrazinylidene]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
The InChIKey is VLUITZCDVRTXEI-BVYHXYFFSA-N. The full InChI is InChI=1S/C31H46N2O4S/c1-20-8-12-23(13-9-20)38(36,37)33-32-28-19-27-24(14-11-22-7-5-6-18-30(22,27)3)26-16-15-25(31(26,28)4)21(2)10-17-29(34)35/h8-9,12-13,21-22,24-27,33H,5-7,10-11,14-19H2,1-4H3,(H,34,35)/t21-,22?,24+,25-,26+,27+,30+,31-/m1/s1.
What are the key properties of (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-12-[(4-methylphenyl)sulfonylhydrazinylidene]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-12-[(4-methylphenyl)sulfonylhydrazinylidene]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid has a molecular weight of 542.79 g/mol, XLogP of 6.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-12-[(4-methylphenyl)sulfonylhydrazinylidene]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid is sourced from PubChem (CID 70513249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).