5-[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]-3-methoxy-3-oxopropyl]-N,2-dihydroxybenzeneamine oxide

C33H45N3O8 — CID 163179244

About 5-[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]-3-methoxy-3-oxopropyl]-N,2-dihydroxybenzeneamine oxide

5-[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]-3-methoxy-3-oxopropyl]-N,2-dihydroxybenzeneamine oxide (PubChem CID 163179244) has the molecular formula C33H45N3O8 and a molecular weight of 611.74 g/mol. Its IUPAC name is 5-[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]-3-methoxy-3-oxopropyl]-N,2-dihydroxybenzeneamine oxide.

Molecular Properties

• Compound Name: 5-[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]-3-methoxy-3-oxopropyl]-N,2-dihydroxybenzeneamine oxide
• PubChem CID: 163179244
• Molecular Formula: C33H45N3O8
• Molecular Weight: 611.74 g/mol
• Exact Mass: 611.32
• IUPAC Name: 5-[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]-3-methoxy-3-oxopropyl]-N,2-dihydroxybenzeneamine oxide
• SMILES: COC(=O)C(Cc1ccc(O)c([NH+]([O-])O)c1)NC(=O)CON=C1C=C2CCC3C(CCC4(C)C(C(C)=O)CCC34)C2(C)CC1
• InChI: InChI=1S/C33H45N3O8/c1-19(37)24-8-9-25-23-7-6-21-17-22(11-13-32(21,2)26(23)12-14-33(24,25)3)35-44-18-30(39)34-27(31(40)43-4)15-20-5-10-29(38)28(16-20)36(41)42/h5,10,16-17,23-27,36,38,41H,6-9,11-15,18H2,1-4H3,(H,34,39)
• InChIKey: YLOPQWXZMRTKQX-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 162.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.74
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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 5-[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]-3-methoxy-3-oxopropyl]-N,2-dihydroxybenzeneamine oxide?

The IUPAC name of 5-[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]-3-methoxy-3-oxopropyl]-N,2-dihydroxybenzeneamine oxide (CID 163179244) is 5-[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]-3-methoxy-3-oxopropyl]-N,2-dihydroxybenzeneamine oxide.

What is the SMILES notation for 5-[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]-3-methoxy-3-oxopropyl]-N,2-dihydroxybenzeneamine oxide?

The canonical SMILES for 5-[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]-3-methoxy-3-oxopropyl]-N,2-dihydroxybenzeneamine oxide is COC(=O)C(Cc1ccc(O)c([NH+]([O-])O)c1)NC(=O)CON=C1C=C2CCC3C(CCC4(C)C(C(C)=O)CCC34)C2(C)CC1.

What is the InChIKey of 5-[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]-3-methoxy-3-oxopropyl]-N,2-dihydroxybenzeneamine oxide?

The InChIKey is YLOPQWXZMRTKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N3O8/c1-19(37)24-8-9-25-23-7-6-21-17-22(11-13-32(21,2)26(23)12-14-33(24,25)3)35-44-18-30(39)34-27(31(40)43-4)15-20-5-10-29(38)28(16-20)36(41)42/h5,10,16-17,23-27,36,38,41H,6-9,11-15,18H2,1-4H3,(H,34,39).

What are the key properties of 5-[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]-3-methoxy-3-oxopropyl]-N,2-dihydroxybenzeneamine oxide?

5-[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]-3-methoxy-3-oxopropyl]-N,2-dihydroxybenzeneamine oxide has a molecular weight of 611.74 g/mol, XLogP of 3.54, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[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]-3-methoxy-3-oxopropyl]-N,2-dihydroxybenzeneamine oxide is sourced from PubChem (CID 163179244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).