(2R,3R)-3-hydroxy-2-[[4-[2-[(8S,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-(3-nitrophenyl)propanoic acid

C34H42N2O11 — CID 124902393

About (2R,3R)-3-hydroxy-2-[[4-[2-[(8S,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-(3-nitrophenyl)propanoic acid

(2R,3R)-3-hydroxy-2-[[4-[2-[(8S,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-(3-nitrophenyl)propanoic acid (PubChem CID 124902393) has the molecular formula C34H42N2O11 and a molecular weight of 654.71 g/mol. Its IUPAC name is (2R,3R)-3-hydroxy-2-[[4-[2-[(8S,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-(3-nitrophenyl)propanoic acid.

Molecular Properties

• Compound Name: (2R,3R)-3-hydroxy-2-[[4-[2-[(8S,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-(3-nitrophenyl)propanoic acid
• PubChem CID: 124902393
• Molecular Formula: C34H42N2O11
• Molecular Weight: 654.71 g/mol
• Exact Mass: 654.28
• IUPAC Name: (2R,3R)-3-hydroxy-2-[[4-[2-[(8S,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-(3-nitrophenyl)propanoic acid
• SMILES: C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](C(=O)O)[C@H](O)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C34H42N2O11/c1-32-13-10-22(37)17-20(32)6-7-23-24(32)11-14-33(2)25(23)12-15-34(33,44)26(38)18-47-28(40)9-8-27(39)35-29(31(42)43)30(41)19-4-3-5-21(16-19)36(45)46/h3-5,16-17,23-25,29-30,41,44H,6-15,18H2,1-2H3,(H,35,39)(H,42,43)/t23-,24+,25-,29+,30+,32-,33-,34-/m0/s1
• InChIKey: KMHGOCJVRMQKTB-KAYMUCGZSA-N
• XLogP: 3.35
• TPSA: 210.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.71
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 (2R,3R)-3-hydroxy-2-[[4-[2-[(8S,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-(3-nitrophenyl)propanoic acid?

The IUPAC name of (2R,3R)-3-hydroxy-2-[[4-[2-[(8S,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-(3-nitrophenyl)propanoic acid (CID 124902393) is (2R,3R)-3-hydroxy-2-[[4-[2-[(8S,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-(3-nitrophenyl)propanoic acid.

What is the SMILES notation for (2R,3R)-3-hydroxy-2-[[4-[2-[(8S,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-(3-nitrophenyl)propanoic acid?

The canonical SMILES for (2R,3R)-3-hydroxy-2-[[4-[2-[(8S,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-(3-nitrophenyl)propanoic acid is C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](C(=O)O)[C@H](O)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of (2R,3R)-3-hydroxy-2-[[4-[2-[(8S,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-(3-nitrophenyl)propanoic acid?

The InChIKey is KMHGOCJVRMQKTB-KAYMUCGZSA-N. The full InChI is InChI=1S/C34H42N2O11/c1-32-13-10-22(37)17-20(32)6-7-23-24(32)11-14-33(2)25(23)12-15-34(33,44)26(38)18-47-28(40)9-8-27(39)35-29(31(42)43)30(41)19-4-3-5-21(16-19)36(45)46/h3-5,16-17,23-25,29-30,41,44H,6-15,18H2,1-2H3,(H,35,39)(H,42,43)/t23-,24+,25-,29+,30+,32-,33-,34-/m0/s1.

What are the key properties of (2R,3R)-3-hydroxy-2-[[4-[2-[(8S,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-(3-nitrophenyl)propanoic acid?

(2R,3R)-3-hydroxy-2-[[4-[2-[(8S,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-(3-nitrophenyl)propanoic acid has a molecular weight of 654.71 g/mol, XLogP of 3.35, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-3-hydroxy-2-[[4-[2-[(8S,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-(3-nitrophenyl)propanoic acid is sourced from PubChem (CID 124902393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).