[4-(ethylcarbamoyl)-2-nitrophenyl]methyl (4S)-4-[(3R,5R,7R,10S,13R)-3-(2,3-dioxobutylamino)oxy-7-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]pentanoate

C38H55N3O9 — CID 91024759

About [4-(ethylcarbamoyl)-2-nitrophenyl]methyl (4S)-4-[(3R,5R,7R,10S,13R)-3-(2,3-dioxobutylamino)oxy-7-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]pentanoate

[4-(ethylcarbamoyl)-2-nitrophenyl]methyl (4S)-4-[(3R,5R,7R,10S,13R)-3-(2,3-dioxobutylamino)oxy-7-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]pentanoate (PubChem CID 91024759) has the molecular formula C38H55N3O9 and a molecular weight of 697.87 g/mol. Its IUPAC name is [4-(ethylcarbamoyl)-2-nitrophenyl]methyl (4S)-4-[(3R,5R,7R,10S,13R)-3-(2,3-dioxobutylamino)oxy-7-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]pentanoate.

Molecular Properties

• Compound Name: [4-(ethylcarbamoyl)-2-nitrophenyl]methyl (4S)-4-[(3R,5R,7R,10S,13R)-3-(2,3-dioxobutylamino)oxy-7-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]pentanoate
• PubChem CID: 91024759
• Molecular Formula: C38H55N3O9
• Molecular Weight: 697.87 g/mol
• Exact Mass: 697.39
• IUPAC Name: [4-(ethylcarbamoyl)-2-nitrophenyl]methyl (4S)-4-[(3R,5R,7R,10S,13R)-3-(2,3-dioxobutylamino)oxy-7-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]pentanoate
• SMILES: CCNC(=O)c1ccc(COC(=O)CC[C@H](C)C2CCC3C4C(O)C[C@@H]5C[C@H](ONCC(=O)C(C)=O)CC[C@]5(C)C4CC[C@@]32C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C38H55N3O9/c1-6-39-36(46)24-8-9-25(31(17-24)41(47)48)21-49-34(45)12-7-22(2)28-10-11-29-35-30(14-16-38(28,29)5)37(4)15-13-27(18-26(37)19-32(35)43)50-40-20-33(44)23(3)42/h8-9,17,22,26-30,32,35,40,43H,6-7,10-16,18-21H2,1-5H3,(H,39,46)/t22-,26-,27+,28?,29?,30?,32?,35?,37-,38+/m0/s1
• InChIKey: CHZDYUZYWDWVAN-VRPOABOSSA-N
• XLogP: 5.48
• TPSA: 174.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.87
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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 [4-(ethylcarbamoyl)-2-nitrophenyl]methyl (4S)-4-[(3R,5R,7R,10S,13R)-3-(2,3-dioxobutylamino)oxy-7-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]pentanoate?

The IUPAC name of [4-(ethylcarbamoyl)-2-nitrophenyl]methyl (4S)-4-[(3R,5R,7R,10S,13R)-3-(2,3-dioxobutylamino)oxy-7-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]pentanoate (CID 91024759) is [4-(ethylcarbamoyl)-2-nitrophenyl]methyl (4S)-4-[(3R,5R,7R,10S,13R)-3-(2,3-dioxobutylamino)oxy-7-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]pentanoate.

What is the SMILES notation for [4-(ethylcarbamoyl)-2-nitrophenyl]methyl (4S)-4-[(3R,5R,7R,10S,13R)-3-(2,3-dioxobutylamino)oxy-7-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]pentanoate?

The canonical SMILES for [4-(ethylcarbamoyl)-2-nitrophenyl]methyl (4S)-4-[(3R,5R,7R,10S,13R)-3-(2,3-dioxobutylamino)oxy-7-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]pentanoate is CCNC(=O)c1ccc(COC(=O)CC[C@H](C)C2CCC3C4C(O)C[C@@H]5C[C@H](ONCC(=O)C(C)=O)CC[C@]5(C)C4CC[C@@]32C)c([N+](=O)[O-])c1.

What is the InChIKey of [4-(ethylcarbamoyl)-2-nitrophenyl]methyl (4S)-4-[(3R,5R,7R,10S,13R)-3-(2,3-dioxobutylamino)oxy-7-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]pentanoate?

The InChIKey is CHZDYUZYWDWVAN-VRPOABOSSA-N. The full InChI is InChI=1S/C38H55N3O9/c1-6-39-36(46)24-8-9-25(31(17-24)41(47)48)21-49-34(45)12-7-22(2)28-10-11-29-35-30(14-16-38(28,29)5)37(4)15-13-27(18-26(37)19-32(35)43)50-40-20-33(44)23(3)42/h8-9,17,22,26-30,32,35,40,43H,6-7,10-16,18-21H2,1-5H3,(H,39,46)/t22-,26-,27+,28?,29?,30?,32?,35?,37-,38+/m0/s1.

What are the key properties of [4-(ethylcarbamoyl)-2-nitrophenyl]methyl (4S)-4-[(3R,5R,7R,10S,13R)-3-(2,3-dioxobutylamino)oxy-7-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]pentanoate?

[4-(ethylcarbamoyl)-2-nitrophenyl]methyl (4S)-4-[(3R,5R,7R,10S,13R)-3-(2,3-dioxobutylamino)oxy-7-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]pentanoate has a molecular weight of 697.87 g/mol, XLogP of 5.48, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(ethylcarbamoyl)-2-nitrophenyl]methyl (4S)-4-[(3R,5R,7R,10S,13R)-3-(2,3-dioxobutylamino)oxy-7-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]pentanoate is sourced from PubChem (CID 91024759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).