2-[6-[[4-[2-(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]hexanoylamino]-3-(1H-indol-3-yl)propanoic acid

C42H55N3O9 — CID 4837864

About 2-[6-[[4-[2-(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]hexanoylamino]-3-(1H-indol-3-yl)propanoic acid

2-[6-[[4-[2-(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]hexanoylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 4837864) has the molecular formula C42H55N3O9 and a molecular weight of 745.91 g/mol. Its IUPAC name is 2-[6-[[4-[2-(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]hexanoylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[6-[[4-[2-(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]hexanoylamino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 4837864
• Molecular Formula: C42H55N3O9
• Molecular Weight: 745.91 g/mol
• Exact Mass: 745.39
• IUPAC Name: 2-[6-[[4-[2-(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]hexanoylamino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)NCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C42H55N3O9/c1-40-18-15-28(46)23-27(40)11-12-30-31(40)16-19-41(2)32(30)17-20-42(41,53)35(47)25-54-38(50)14-13-36(48)43-21-7-3-4-10-37(49)45-34(39(51)52)22-26-24-44-33-9-6-5-8-29(26)33/h5-6,8-9,23-24,30-32,34,44,53H,3-4,7,10-22,25H2,1-2H3,(H,43,48)(H,45,49)(H,51,52)
• InChIKey: PYMRPIRPJGSGSS-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 191.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.91
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-[2-(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]hexanoylamino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[6-[[4-[2-(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]hexanoylamino]-3-(1H-indol-3-yl)propanoic acid (CID 4837864) is 2-[6-[[4-[2-(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]hexanoylamino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for 2-[6-[[4-[2-(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]hexanoylamino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for 2-[6-[[4-[2-(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]hexanoylamino]-3-(1H-indol-3-yl)propanoic acid is CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)NCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of 2-[6-[[4-[2-(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]hexanoylamino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is PYMRPIRPJGSGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H55N3O9/c1-40-18-15-28(46)23-27(40)11-12-30-31(40)16-19-41(2)32(30)17-20-42(41,53)35(47)25-54-38(50)14-13-36(48)43-21-7-3-4-10-37(49)45-34(39(51)52)22-26-24-44-33-9-6-5-8-29(26)33/h5-6,8-9,23-24,30-32,34,44,53H,3-4,7,10-22,25H2,1-2H3,(H,43,48)(H,45,49)(H,51,52).

What are the key properties of 2-[6-[[4-[2-(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]hexanoylamino]-3-(1H-indol-3-yl)propanoic acid?

2-[6-[[4-[2-(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]hexanoylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 745.91 g/mol, XLogP of 5.11, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[4-[2-(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]hexanoylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 4837864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).