2-(dihydroxyamino)-4-[2-[[2-[(17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]-3-methoxy-3-oxopropyl]phenolate

C32H42N3O8- — CID 163172333

About 2-(dihydroxyamino)-4-[2-[[2-[(17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]-3-methoxy-3-oxopropyl]phenolate

2-(dihydroxyamino)-4-[2-[[2-[(17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]-3-methoxy-3-oxopropyl]phenolate (PubChem CID 163172333) has the molecular formula C32H42N3O8- and a molecular weight of 596.70 g/mol. Its IUPAC name is 2-(dihydroxyamino)-4-[2-[[2-[(17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]-3-methoxy-3-oxopropyl]phenolate.

Molecular Properties

• Compound Name: 2-(dihydroxyamino)-4-[2-[[2-[(17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]-3-methoxy-3-oxopropyl]phenolate
• PubChem CID: 163172333
• Molecular Formula: C32H42N3O8-
• Molecular Weight: 596.70 g/mol
• Exact Mass: 596.30
• IUPAC Name: 2-(dihydroxyamino)-4-[2-[[2-[(17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]-3-methoxy-3-oxopropyl]phenolate
• SMILES: COC(=O)C(Cc1ccc([O-])c(N(O)O)c1)NC(=O)CON=C1C=CC2(C)C(=C1)CCC1C2CCC2(C)C1CCC2(C)O
• InChI: InChI=1S/C32H43N3O8/c1-30-12-9-21(17-20(30)6-7-22-23(30)10-13-31(2)24(22)11-14-32(31,3)39)34-43-18-28(37)33-25(29(38)42-4)15-19-5-8-27(36)26(16-19)35(40)41/h5,8-9,12,16-17,22-25,36,39-41H,6-7,10-11,13-15,18H2,1-4H3,(H,33,37)/p-1
• InChIKey: JPEDUDAATSNKPW-UHFFFAOYSA-M
• XLogP: 3.41
• TPSA: 163.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.70
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-(dihydroxyamino)-4-[2-[[2-[(17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]-3-methoxy-3-oxopropyl]phenolate?

The IUPAC name of 2-(dihydroxyamino)-4-[2-[[2-[(17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]-3-methoxy-3-oxopropyl]phenolate (CID 163172333) is 2-(dihydroxyamino)-4-[2-[[2-[(17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]-3-methoxy-3-oxopropyl]phenolate.

What is the SMILES notation for 2-(dihydroxyamino)-4-[2-[[2-[(17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]-3-methoxy-3-oxopropyl]phenolate?

The canonical SMILES for 2-(dihydroxyamino)-4-[2-[[2-[(17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]-3-methoxy-3-oxopropyl]phenolate is COC(=O)C(Cc1ccc([O-])c(N(O)O)c1)NC(=O)CON=C1C=CC2(C)C(=C1)CCC1C2CCC2(C)C1CCC2(C)O.

What is the InChIKey of 2-(dihydroxyamino)-4-[2-[[2-[(17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]-3-methoxy-3-oxopropyl]phenolate?

The InChIKey is JPEDUDAATSNKPW-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H43N3O8/c1-30-12-9-21(17-20(30)6-7-22-23(30)10-13-31(2)24(22)11-14-32(31,3)39)34-43-18-28(37)33-25(29(38)42-4)15-19-5-8-27(36)26(16-19)35(40)41/h5,8-9,12,16-17,22-25,36,39-41H,6-7,10-11,13-15,18H2,1-4H3,(H,33,37)/p-1.

What are the key properties of 2-(dihydroxyamino)-4-[2-[[2-[(17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]-3-methoxy-3-oxopropyl]phenolate?

2-(dihydroxyamino)-4-[2-[[2-[(17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]-3-methoxy-3-oxopropyl]phenolate has a molecular weight of 596.70 g/mol, XLogP of 3.41, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dihydroxyamino)-4-[2-[[2-[(17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]-3-methoxy-3-oxopropyl]phenolate is sourced from PubChem (CID 163172333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).