2-[[2-[[2-[(17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid

C36H46N4O7 — CID 4978830

About 2-[[2-[[2-[(17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[2-[[2-[(17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 4978830) has the molecular formula C36H46N4O7 and a molecular weight of 646.79 g/mol. Its IUPAC name is 2-[[2-[[2-[(17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 4978830
• Molecular Formula: C36H46N4O7
• Molecular Weight: 646.79 g/mol
• Exact Mass: 646.34
• IUPAC Name: 2-[[2-[[2-[(17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CC(=O)C1(O)CCC2C3CCC4=CC(=NOCC(=O)NCC(=O)NC(Cc5c[nH]c6ccccc56)C(=O)O)CCC4(C)C3CCC21C
• InChI: InChI=1S/C36H46N4O7/c1-21(41)36(46)15-12-28-26-9-8-23-17-24(10-13-34(23,2)27(26)11-14-35(28,36)3)40-47-20-32(43)38-19-31(42)39-30(33(44)45)16-22-18-37-29-7-5-4-6-25(22)29/h4-7,17-18,26-28,30,37,46H,8-16,19-20H2,1-3H3,(H,38,43)(H,39,42)(H,44,45)
• InChIKey: YAEXHMKJACTBNH-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 170.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.79
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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 2-[[2-[[2-[(17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[[2-[[2-[(17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 4978830) is 2-[[2-[[2-[(17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for 2-[[2-[[2-[(17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for 2-[[2-[[2-[(17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid is CC(=O)C1(O)CCC2C3CCC4=CC(=NOCC(=O)NCC(=O)NC(Cc5c[nH]c6ccccc56)C(=O)O)CCC4(C)C3CCC21C.

What is the InChIKey of 2-[[2-[[2-[(17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is YAEXHMKJACTBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N4O7/c1-21(41)36(46)15-12-28-26-9-8-23-17-24(10-13-34(23,2)27(26)11-14-35(28,36)3)40-47-20-32(43)38-19-31(42)39-30(33(44)45)16-22-18-37-29-7-5-4-6-25(22)29/h4-7,17-18,26-28,30,37,46H,8-16,19-20H2,1-3H3,(H,38,43)(H,39,42)(H,44,45).

What are the key properties of 2-[[2-[[2-[(17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?

2-[[2-[[2-[(17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 646.79 g/mol, XLogP of 4.05, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 4978830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).