N,2-dihydroxy-5-[(2S)-2-[[2-[[(8S,9R,10R,13S,14S,17S)-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]benzeneamine oxide

C32H43N3O8 — CID 163172342

About N,2-dihydroxy-5-[(2S)-2-[[2-[[(8S,9R,10R,13S,14S,17S)-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]benzeneamine oxide

N,2-dihydroxy-5-[(2S)-2-[[2-[[(8S,9R,10R,13S,14S,17S)-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]benzeneamine oxide (PubChem CID 163172342) has the molecular formula C32H43N3O8 and a molecular weight of 597.71 g/mol. Its IUPAC name is N,2-dihydroxy-5-[(2S)-2-[[2-[[(8S,9R,10R,13S,14S,17S)-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]benzeneamine oxide.

Molecular Properties

• Compound Name: N,2-dihydroxy-5-[(2S)-2-[[2-[[(8S,9R,10R,13S,14S,17S)-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]benzeneamine oxide
• PubChem CID: 163172342
• Molecular Formula: C32H43N3O8
• Molecular Weight: 597.71 g/mol
• Exact Mass: 597.31
• IUPAC Name: N,2-dihydroxy-5-[(2S)-2-[[2-[[(8S,9R,10R,13S,14S,17S)-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]benzeneamine oxide
• SMILES: COC(=O)[C@H](Cc1ccc(O)c([NH+]([O-])O)c1)NC(=O)CON=C1C=C[C@@]2(C)C(=C1)CC[C@H]1[C@H]2CC[C@@]2(C)[C@H]1CC[C@]2(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/h5,8-9,12,16-17,22-25,35-36,39-40H,6-7,10-11,13-15,18H2,1-4H3,(H,33,37)/t22-,23+,24-,25-,30-,31-,32-/m0/s1
• InChIKey: VVVMPIJMJCTGSW-HULCZTSQSA-N
• XLogP: 2.86
• TPSA: 165.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.71
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	5
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 N,2-dihydroxy-5-[(2S)-2-[[2-[[(8S,9R,10R,13S,14S,17S)-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]benzeneamine oxide?

The IUPAC name of N,2-dihydroxy-5-[(2S)-2-[[2-[[(8S,9R,10R,13S,14S,17S)-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]benzeneamine oxide (CID 163172342) is N,2-dihydroxy-5-[(2S)-2-[[2-[[(8S,9R,10R,13S,14S,17S)-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]benzeneamine oxide.

What is the SMILES notation for N,2-dihydroxy-5-[(2S)-2-[[2-[[(8S,9R,10R,13S,14S,17S)-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]benzeneamine oxide?

The canonical SMILES for N,2-dihydroxy-5-[(2S)-2-[[2-[[(8S,9R,10R,13S,14S,17S)-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]benzeneamine oxide is COC(=O)[C@H](Cc1ccc(O)c([NH+]([O-])O)c1)NC(=O)CON=C1C=C[C@@]2(C)C(=C1)CC[C@H]1[C@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O.

What is the InChIKey of N,2-dihydroxy-5-[(2S)-2-[[2-[[(8S,9R,10R,13S,14S,17S)-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]benzeneamine oxide?

The InChIKey is VVVMPIJMJCTGSW-HULCZTSQSA-N. 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/h5,8-9,12,16-17,22-25,35-36,39-40H,6-7,10-11,13-15,18H2,1-4H3,(H,33,37)/t22-,23+,24-,25-,30-,31-,32-/m0/s1.

What are the key properties of N,2-dihydroxy-5-[(2S)-2-[[2-[[(8S,9R,10R,13S,14S,17S)-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]benzeneamine oxide?

N,2-dihydroxy-5-[(2S)-2-[[2-[[(8S,9R,10R,13S,14S,17S)-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]benzeneamine oxide has a molecular weight of 597.71 g/mol, XLogP of 2.86, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N,2-dihydroxy-5-[(2S)-2-[[2-[[(8S,9R,10R,13S,14S,17S)-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]benzeneamine oxide is sourced from PubChem (CID 163172342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).