2-[[4-[2-[(10R,11S,13S,17R)-11,17-dihydroxy-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-hydroxy-3-(3-nitrophenyl)propanoic acid

C34H42N2O12 — CID 44661682

About 2-[[4-[2-[(10R,11S,13S,17R)-11,17-dihydroxy-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-hydroxy-3-(3-nitrophenyl)propanoic acid

2-[[4-[2-[(10R,11S,13S,17R)-11,17-dihydroxy-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-hydroxy-3-(3-nitrophenyl)propanoic acid (PubChem CID 44661682) has the molecular formula C34H42N2O12 and a molecular weight of 670.71 g/mol. Its IUPAC name is 2-[[4-[2-[(10R,11S,13S,17R)-11,17-dihydroxy-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-hydroxy-3-(3-nitrophenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-[(10R,11S,13S,17R)-11,17-dihydroxy-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-hydroxy-3-(3-nitrophenyl)propanoic acid
• PubChem CID: 44661682
• Molecular Formula: C34H42N2O12
• Molecular Weight: 670.71 g/mol
• Exact Mass: 670.27
• IUPAC Name: 2-[[4-[2-[(10R,11S,13S,17R)-11,17-dihydroxy-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-hydroxy-3-(3-nitrophenyl)propanoic acid
• SMILES: C[C@]12CCC(=O)C=C1CCC1C2C(O)C[C@@]2(C)C1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NC(C(=O)O)C(O)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C34H42N2O12/c1-32-12-10-21(37)15-19(32)6-7-22-23-11-13-34(45,33(23,2)16-24(38)28(22)32)25(39)17-48-27(41)9-8-26(40)35-29(31(43)44)30(42)18-4-3-5-20(14-18)36(46)47/h3-5,14-15,22-24,28-30,38,42,45H,6-13,16-17H2,1-2H3,(H,35,40)(H,43,44)/t22?,23?,24?,28?,29?,30?,32-,33-,34-/m0/s1
• InChIKey: IANDTMRUEFTZQG-VFPAJYIVSA-N
• XLogP: 2.32
• TPSA: 230.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.71
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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 2-[[4-[2-[(10R,11S,13S,17R)-11,17-dihydroxy-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-hydroxy-3-(3-nitrophenyl)propanoic acid?

The IUPAC name of 2-[[4-[2-[(10R,11S,13S,17R)-11,17-dihydroxy-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-hydroxy-3-(3-nitrophenyl)propanoic acid (CID 44661682) is 2-[[4-[2-[(10R,11S,13S,17R)-11,17-dihydroxy-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-hydroxy-3-(3-nitrophenyl)propanoic acid.

What is the SMILES notation for 2-[[4-[2-[(10R,11S,13S,17R)-11,17-dihydroxy-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-hydroxy-3-(3-nitrophenyl)propanoic acid?

The canonical SMILES for 2-[[4-[2-[(10R,11S,13S,17R)-11,17-dihydroxy-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-hydroxy-3-(3-nitrophenyl)propanoic acid is C[C@]12CCC(=O)C=C1CCC1C2C(O)C[C@@]2(C)C1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NC(C(=O)O)C(O)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 2-[[4-[2-[(10R,11S,13S,17R)-11,17-dihydroxy-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-hydroxy-3-(3-nitrophenyl)propanoic acid?

The InChIKey is IANDTMRUEFTZQG-VFPAJYIVSA-N. The full InChI is InChI=1S/C34H42N2O12/c1-32-12-10-21(37)15-19(32)6-7-22-23-11-13-34(45,33(23,2)16-24(38)28(22)32)25(39)17-48-27(41)9-8-26(40)35-29(31(43)44)30(42)18-4-3-5-20(14-18)36(46)47/h3-5,14-15,22-24,28-30,38,42,45H,6-13,16-17H2,1-2H3,(H,35,40)(H,43,44)/t22?,23?,24?,28?,29?,30?,32-,33-,34-/m0/s1.

What are the key properties of 2-[[4-[2-[(10R,11S,13S,17R)-11,17-dihydroxy-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-hydroxy-3-(3-nitrophenyl)propanoic acid?

2-[[4-[2-[(10R,11S,13S,17R)-11,17-dihydroxy-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-hydroxy-3-(3-nitrophenyl)propanoic acid has a molecular weight of 670.71 g/mol, XLogP of 2.32, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[(10R,11S,13S,17R)-11,17-dihydroxy-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-hydroxy-3-(3-nitrophenyl)propanoic acid is sourced from PubChem (CID 44661682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).