(4R)-4-[(3R,5R,10S,13R)-3-[(5-chloro-2,1,3-benzoxadiazol-4-yl)sulfonylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

C30H42ClN3O5S — CID 126641025

IUPAC(4R)-4-[(3R,5R,10S,13R)-3-[(5-chloro-2,1,3-benzoxadiazol-4-yl)sulfonylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESC[C@H](CCC(=O)O)C1CCC2C3CC[C@@H]4C[C@H](NS(=O)(=O)c5c(Cl)ccc6nonc56)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C30H42ClN3O5S/c1-17(4-11-26(35)36)21-7-8-22-20-6-5-18-16-19(12-14-29(18,2)23(20)13-15-30(21,22)3)34-40(37,38)28-24(31)9-10-25-27(28)33-39-32-25/h9-10,17-23,34H,4-8,11-16H2,1-3H3,(H,35,36)/t17-,18-,19-,20?,21?,22?,23?,29+,30-/m1/s1
InChIKeyFBJJHUWVYKFFQR-ASPUXVDTSA-N
MW592.20 g/mol
LogP6.68
Rot. Bonds7

About (4R)-4-[(3R,5R,10S,13R)-3-[(5-chloro-2,1,3-benzoxadiazol-4-yl)sulfonylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

(4R)-4-[(3R,5R,10S,13R)-3-[(5-chloro-2,1,3-benzoxadiazol-4-yl)sulfonylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (PubChem CID 126641025) has the molecular formula C30H42ClN3O5S and a molecular weight of 592.20 g/mol. Its IUPAC name is (4R)-4-[(3R,5R,10S,13R)-3-[(5-chloro-2,1,3-benzoxadiazol-4-yl)sulfonylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.

Molecular Properties

Compound Name(4R)-4-[(3R,5R,10S,13R)-3-[(5-chloro-2,1,3-benzoxadiazol-4-yl)sulfonylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
PubChem CID126641025
Molecular FormulaC30H42ClN3O5S
Molecular Weight592.20 g/mol
Exact Mass591.25
IUPAC Name(4R)-4-[(3R,5R,10S,13R)-3-[(5-chloro-2,1,3-benzoxadiazol-4-yl)sulfonylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESC[C@H](CCC(=O)O)C1CCC2C3CC[C@@H]4C[C@H](NS(=O)(=O)c5c(Cl)ccc6nonc56)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C30H42ClN3O5S/c1-17(4-11-26(35)36)21-7-8-22-20-6-5-18-16-19(12-14-29(18,2)23(20)13-15-30(21,22)3)34-40(37,38)28-24(31)9-10-25-27(28)33-39-32-25/h9-10,17-23,34H,4-8,11-16H2,1-3H3,(H,35,36)/t17-,18-,19-,20?,21?,22?,23?,29+,30-/m1/s1
InChIKeyFBJJHUWVYKFFQR-ASPUXVDTSA-N
XLogP6.68
TPSA122.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.20
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diazox_B(3)', 'substructure': 'N/A'}

Analyze (4R)-4-[(3R,5R,10S,13R)-3-[(5-chloro-2,1,3-benzoxadiazol-4-yl)sulfonylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid 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

4-[(3R,5R,10S,13R)-10,13-dimethyl-3-(quinolin-2-ylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 135311596
4-[(3R,5R,10S,13R,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 126492933
(4R)-4-[(3R,5R,10S,13R)-3-(2-aminopropanoylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 126640888
(4R)-4-[(3R,5R,8S,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 53393619
(4R)-4-[(3S,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 155152908
4-[(3R,5R,9S,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 70834894
(4R)-4-[(3R,5S,8R,9R,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 11875910
(4R)-4-[(3S,5S,8S,9S,10R,13S,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 6604247
(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 22210462
(4R)-4-[(5R,8R,10S)-10,13-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 11969950
azanium (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 102254573
(4R)-5-[[(3R,5R,8R,9S,10S,13R,14S)-17-[(2R)-4-carboxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)methyl]-5-oxopentanoic acid
CID 162162468

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,5R,10S,13R)-3-[(5-chloro-2,1,3-benzoxadiazol-4-yl)sulfonylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
The IUPAC name of (4R)-4-[(3R,5R,10S,13R)-3-[(5-chloro-2,1,3-benzoxadiazol-4-yl)sulfonylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 126641025) is (4R)-4-[(3R,5R,10S,13R)-3-[(5-chloro-2,1,3-benzoxadiazol-4-yl)sulfonylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.
What is the SMILES notation for (4R)-4-[(3R,5R,10S,13R)-3-[(5-chloro-2,1,3-benzoxadiazol-4-yl)sulfonylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
The canonical SMILES for (4R)-4-[(3R,5R,10S,13R)-3-[(5-chloro-2,1,3-benzoxadiazol-4-yl)sulfonylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is C[C@H](CCC(=O)O)C1CCC2C3CC[C@@H]4C[C@H](NS(=O)(=O)c5c(Cl)ccc6nonc56)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (4R)-4-[(3R,5R,10S,13R)-3-[(5-chloro-2,1,3-benzoxadiazol-4-yl)sulfonylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
The InChIKey is FBJJHUWVYKFFQR-ASPUXVDTSA-N. The full InChI is InChI=1S/C30H42ClN3O5S/c1-17(4-11-26(35)36)21-7-8-22-20-6-5-18-16-19(12-14-29(18,2)23(20)13-15-30(21,22)3)34-40(37,38)28-24(31)9-10-25-27(28)33-39-32-25/h9-10,17-23,34H,4-8,11-16H2,1-3H3,(H,35,36)/t17-,18-,19-,20?,21?,22?,23?,29+,30-/m1/s1.
What are the key properties of (4R)-4-[(3R,5R,10S,13R)-3-[(5-chloro-2,1,3-benzoxadiazol-4-yl)sulfonylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
(4R)-4-[(3R,5R,10S,13R)-3-[(5-chloro-2,1,3-benzoxadiazol-4-yl)sulfonylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid has a molecular weight of 592.20 g/mol, XLogP of 6.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3R,5R,10S,13R)-3-[(5-chloro-2,1,3-benzoxadiazol-4-yl)sulfonylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is sourced from PubChem (CID 126641025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).