2-[[2-[(17-ethynyl-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]-3-hydroxybutanoic acid

C27H38N2O6 — CID 4670963

About 2-[[2-[(17-ethynyl-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]-3-hydroxybutanoic acid

2-[[2-[(17-ethynyl-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]-3-hydroxybutanoic acid (PubChem CID 4670963) has the molecular formula C27H38N2O6 and a molecular weight of 486.61 g/mol. Its IUPAC name is 2-[[2-[(17-ethynyl-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]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[(17-ethynyl-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]-3-hydroxybutanoic acid
• PubChem CID: 4670963
• Molecular Formula: C27H38N2O6
• Molecular Weight: 486.61 g/mol
• Exact Mass: 486.27
• IUPAC Name: 2-[[2-[(17-ethynyl-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]-3-hydroxybutanoic acid
• SMILES: C#CC1(O)CCC2C3CCC4=CC(=NOCC(=O)NC(C(=O)O)C(C)O)CCC4(C)C3CCC21C
• InChI: InChI=1S/C27H38N2O6/c1-5-27(34)13-10-21-19-7-6-17-14-18(8-11-25(17,3)20(19)9-12-26(21,27)4)29-35-15-22(31)28-23(16(2)30)24(32)33/h1,14,16,19-21,23,30,34H,6-13,15H2,2-4H3,(H,28,31)(H,32,33)
• InChIKey: ZPIRFHWAOIDNJC-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 128.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.61
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(17-ethynyl-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]-3-hydroxybutanoic acid?

The IUPAC name of 2-[[2-[(17-ethynyl-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]-3-hydroxybutanoic acid (CID 4670963) is 2-[[2-[(17-ethynyl-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]-3-hydroxybutanoic acid.

What is the SMILES notation for 2-[[2-[(17-ethynyl-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]-3-hydroxybutanoic acid?

The canonical SMILES for 2-[[2-[(17-ethynyl-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]-3-hydroxybutanoic acid is C#CC1(O)CCC2C3CCC4=CC(=NOCC(=O)NC(C(=O)O)C(C)O)CCC4(C)C3CCC21C.

What is the InChIKey of 2-[[2-[(17-ethynyl-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]-3-hydroxybutanoic acid?

The InChIKey is ZPIRFHWAOIDNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O6/c1-5-27(34)13-10-21-19-7-6-17-14-18(8-11-25(17,3)20(19)9-12-26(21,27)4)29-35-15-22(31)28-23(16(2)30)24(32)33/h1,14,16,19-21,23,30,34H,6-13,15H2,2-4H3,(H,28,31)(H,32,33).

What are the key properties of 2-[[2-[(17-ethynyl-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]-3-hydroxybutanoic acid?

2-[[2-[(17-ethynyl-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]-3-hydroxybutanoic acid has a molecular weight of 486.61 g/mol, XLogP of 2.64, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(17-ethynyl-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]-3-hydroxybutanoic acid is sourced from PubChem (CID 4670963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).