4-[[2-[(17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]-3-phenylbutanoic acid

C31H42N2O5 — CID 74808648

About 4-[[2-[(17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]-3-phenylbutanoic acid

4-[[2-[(17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]-3-phenylbutanoic acid (PubChem CID 74808648) has the molecular formula C31H42N2O5 and a molecular weight of 522.69 g/mol. Its IUPAC name is 4-[[2-[(17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]-3-phenylbutanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]-3-phenylbutanoic acid
• PubChem CID: 74808648
• Molecular Formula: C31H42N2O5
• Molecular Weight: 522.69 g/mol
• Exact Mass: 522.31
• IUPAC Name: 4-[[2-[(17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]-3-phenylbutanoic acid
• SMILES: CC12CCC(=NOCC(=O)NCC(CC(=O)O)c3ccccc3)C=C1CCC1C2CCC2(C)C(O)CCC12
• InChI: InChI=1S/C31H42N2O5/c1-30-14-12-23(17-22(30)8-9-24-25-10-11-27(34)31(25,2)15-13-26(24)30)33-38-19-28(35)32-18-21(16-29(36)37)20-6-4-3-5-7-20/h3-7,17,21,24-27,34H,8-16,18-19H2,1-2H3,(H,32,35)(H,36,37)
• InChIKey: KQGBJEZYOYEOPW-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 108.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.69
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]-3-phenylbutanoic acid?

The IUPAC name of 4-[[2-[(17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]-3-phenylbutanoic acid (CID 74808648) is 4-[[2-[(17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]-3-phenylbutanoic acid.

What is the SMILES notation for 4-[[2-[(17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]-3-phenylbutanoic acid?

The canonical SMILES for 4-[[2-[(17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]-3-phenylbutanoic acid is CC12CCC(=NOCC(=O)NCC(CC(=O)O)c3ccccc3)C=C1CCC1C2CCC2(C)C(O)CCC12.

What is the InChIKey of 4-[[2-[(17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]-3-phenylbutanoic acid?

The InChIKey is KQGBJEZYOYEOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O5/c1-30-14-12-23(17-22(30)8-9-24-25-10-11-27(34)31(25,2)15-13-26(24)30)33-38-19-28(35)32-18-21(16-29(36)37)20-6-4-3-5-7-20/h3-7,17,21,24-27,34H,8-16,18-19H2,1-2H3,(H,32,35)(H,36,37).

What are the key properties of 4-[[2-[(17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]-3-phenylbutanoic acid?

4-[[2-[(17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]-3-phenylbutanoic acid has a molecular weight of 522.69 g/mol, XLogP of 5.06, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]-3-phenylbutanoic acid is sourced from PubChem (CID 74808648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).