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

C40H50N2O10 — CID 101393506

About (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,12-bis[[2-(4-nitrophenyl)acetyl]oxy]-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,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,12-bis[[2-(4-nitrophenyl)acetyl]oxy]-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 101393506) has the molecular formula C40H50N2O10 and a molecular weight of 718.84 g/mol. Its IUPAC name is (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,12-bis[[2-(4-nitrophenyl)acetyl]oxy]-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,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,12-bis[[2-(4-nitrophenyl)acetyl]oxy]-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: 101393506
• Molecular Formula: C40H50N2O10
• Molecular Weight: 718.84 g/mol
• Exact Mass: 718.35
• IUPAC Name: (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,12-bis[[2-(4-nitrophenyl)acetyl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
• SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)Cc5ccc([N+](=O)[O-])cc5)CC[C@]4(C)[C@H]3C[C@H](OC(=O)Cc3ccc([N+](=O)[O-])cc3)[C@]12C
• InChI: InChI=1S/C40H50N2O10/c1-24(4-17-36(43)44)32-15-16-33-31-14-9-27-22-30(51-37(45)20-25-5-10-28(11-6-25)41(47)48)18-19-39(27,2)34(31)23-35(40(32,33)3)52-38(46)21-26-7-12-29(13-8-26)42(49)50/h5-8,10-13,24,27,30-35H,4,9,14-23H2,1-3H3,(H,43,44)/t24-,27-,30-,31+,32-,33+,34+,35+,39+,40-/m1/s1
• InChIKey: JGHJYUGBZCUEHL-DWDGGXOKSA-N
• XLogP: 7.88
• TPSA: 176.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.84
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,12-bis[[2-(4-nitrophenyl)acetyl]oxy]-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,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,12-bis[[2-(4-nitrophenyl)acetyl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 101393506) is (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,12-bis[[2-(4-nitrophenyl)acetyl]oxy]-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,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,12-bis[[2-(4-nitrophenyl)acetyl]oxy]-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,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,12-bis[[2-(4-nitrophenyl)acetyl]oxy]-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)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)Cc5ccc([N+](=O)[O-])cc5)CC[C@]4(C)[C@H]3C[C@H](OC(=O)Cc3ccc([N+](=O)[O-])cc3)[C@]12C.

What is the InChIKey of (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,12-bis[[2-(4-nitrophenyl)acetyl]oxy]-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 JGHJYUGBZCUEHL-DWDGGXOKSA-N. The full InChI is InChI=1S/C40H50N2O10/c1-24(4-17-36(43)44)32-15-16-33-31-14-9-27-22-30(51-37(45)20-25-5-10-28(11-6-25)41(47)48)18-19-39(27,2)34(31)23-35(40(32,33)3)52-38(46)21-26-7-12-29(13-8-26)42(49)50/h5-8,10-13,24,27,30-35H,4,9,14-23H2,1-3H3,(H,43,44)/t24-,27-,30-,31+,32-,33+,34+,35+,39+,40-/m1/s1.

What are the key properties of (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,12-bis[[2-(4-nitrophenyl)acetyl]oxy]-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,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,12-bis[[2-(4-nitrophenyl)acetyl]oxy]-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 718.84 g/mol, XLogP of 7.88, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,12-bis[[2-(4-nitrophenyl)acetyl]oxy]-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 101393506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).