3-[2-[[2-[(17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]-2-carboxy-1-hydroxyethyl]-N-hydroxybenzeneamine oxide

C32H43N3O8 — CID 163171864

About 3-[2-[[2-[(17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]-2-carboxy-1-hydroxyethyl]-N-hydroxybenzeneamine oxide

3-[2-[[2-[(17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]-2-carboxy-1-hydroxyethyl]-N-hydroxybenzeneamine oxide (PubChem CID 163171864) has the molecular formula C32H43N3O8 and a molecular weight of 597.71 g/mol. Its IUPAC name is 3-[2-[[2-[(17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]-2-carboxy-1-hydroxyethyl]-N-hydroxybenzeneamine oxide.

Molecular Properties

• Compound Name: 3-[2-[[2-[(17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]-2-carboxy-1-hydroxyethyl]-N-hydroxybenzeneamine oxide
• PubChem CID: 163171864
• Molecular Formula: C32H43N3O8
• Molecular Weight: 597.71 g/mol
• Exact Mass: 597.31
• IUPAC Name: 3-[2-[[2-[(17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]-2-carboxy-1-hydroxyethyl]-N-hydroxybenzeneamine oxide
• SMILES: CC(=O)C1CCC2C3CCC4=CC(=NOCC(=O)NC(C(=O)O)C(O)c5cccc([NH+]([O-])O)c5)CCC4(C)C3CCC12C
• InChI: InChI=1S/C32H43N3O8/c1-18(36)24-9-10-25-23-8-7-20-16-21(11-13-31(20,2)26(23)12-14-32(24,25)3)34-43-17-27(37)33-28(30(39)40)29(38)19-5-4-6-22(15-19)35(41)42/h4-6,15-16,23-26,28-29,35,38,41H,7-14,17H2,1-3H3,(H,33,37)(H,39,40)
• InChIKey: VROHOVRHNUJUPF-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 173.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.71
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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 3-[2-[[2-[(17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]-2-carboxy-1-hydroxyethyl]-N-hydroxybenzeneamine oxide?

The IUPAC name of 3-[2-[[2-[(17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]-2-carboxy-1-hydroxyethyl]-N-hydroxybenzeneamine oxide (CID 163171864) is 3-[2-[[2-[(17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]-2-carboxy-1-hydroxyethyl]-N-hydroxybenzeneamine oxide.

What is the SMILES notation for 3-[2-[[2-[(17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]-2-carboxy-1-hydroxyethyl]-N-hydroxybenzeneamine oxide?

The canonical SMILES for 3-[2-[[2-[(17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]-2-carboxy-1-hydroxyethyl]-N-hydroxybenzeneamine oxide is CC(=O)C1CCC2C3CCC4=CC(=NOCC(=O)NC(C(=O)O)C(O)c5cccc([NH+]([O-])O)c5)CCC4(C)C3CCC12C.

What is the InChIKey of 3-[2-[[2-[(17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]-2-carboxy-1-hydroxyethyl]-N-hydroxybenzeneamine oxide?

The InChIKey is VROHOVRHNUJUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O8/c1-18(36)24-9-10-25-23-8-7-20-16-21(11-13-31(20,2)26(23)12-14-32(24,25)3)34-43-17-27(37)33-28(30(39)40)29(38)19-5-4-6-22(15-19)35(41)42/h4-6,15-16,23-26,28-29,35,38,41H,7-14,17H2,1-3H3,(H,33,37)(H,39,40).

What are the key properties of 3-[2-[[2-[(17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]-2-carboxy-1-hydroxyethyl]-N-hydroxybenzeneamine oxide?

3-[2-[[2-[(17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]-2-carboxy-1-hydroxyethyl]-N-hydroxybenzeneamine oxide has a molecular weight of 597.71 g/mol, XLogP of 3.23, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[2-[(17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]-2-carboxy-1-hydroxyethyl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163171864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).