N,2-dihydroxy-5-[2-[[4-[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-methoxy-3-oxopropyl]benzeneamine oxide

C35H46N2O11 — CID 163175537

About N,2-dihydroxy-5-[2-[[4-[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-methoxy-3-oxopropyl]benzeneamine oxide

N,2-dihydroxy-5-[2-[[4-[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-methoxy-3-oxopropyl]benzeneamine oxide (PubChem CID 163175537) has the molecular formula C35H46N2O11 and a molecular weight of 670.76 g/mol. Its IUPAC name is N,2-dihydroxy-5-[2-[[4-[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-methoxy-3-oxopropyl]benzeneamine oxide.

Molecular Properties

• Compound Name: N,2-dihydroxy-5-[2-[[4-[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-methoxy-3-oxopropyl]benzeneamine oxide
• PubChem CID: 163175537
• Molecular Formula: C35H46N2O11
• Molecular Weight: 670.76 g/mol
• Exact Mass: 670.31
• IUPAC Name: N,2-dihydroxy-5-[2-[[4-[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-methoxy-3-oxopropyl]benzeneamine oxide
• SMILES: COC(=O)C(Cc1ccc(O)c([NH+]([O-])O)c1)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C35H46N2O11/c1-33-13-10-22(38)18-21(33)5-6-23-24(33)11-14-34(2)25(23)12-15-35(34,44)29(40)19-48-31(42)9-8-30(41)36-26(32(43)47-3)16-20-4-7-28(39)27(17-20)37(45)46/h4,7,17-18,23-26,37,39,44-45H,5-6,8-16,19H2,1-3H3,(H,36,41)/t23?,24?,25?,26?,33-,34-,35-/m0/s1
• InChIKey: XCBOFNVGMZMZRI-BYYKKSPHSA-N
• XLogP: 2.15
• TPSA: 204.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.76
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', '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-[2-[[4-[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-methoxy-3-oxopropyl]benzeneamine oxide?

The IUPAC name of N,2-dihydroxy-5-[2-[[4-[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-methoxy-3-oxopropyl]benzeneamine oxide (CID 163175537) is N,2-dihydroxy-5-[2-[[4-[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-methoxy-3-oxopropyl]benzeneamine oxide.

What is the SMILES notation for N,2-dihydroxy-5-[2-[[4-[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-methoxy-3-oxopropyl]benzeneamine oxide?

The canonical SMILES for N,2-dihydroxy-5-[2-[[4-[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-methoxy-3-oxopropyl]benzeneamine oxide is COC(=O)C(Cc1ccc(O)c([NH+]([O-])O)c1)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of N,2-dihydroxy-5-[2-[[4-[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-methoxy-3-oxopropyl]benzeneamine oxide?

The InChIKey is XCBOFNVGMZMZRI-BYYKKSPHSA-N. The full InChI is InChI=1S/C35H46N2O11/c1-33-13-10-22(38)18-21(33)5-6-23-24(33)11-14-34(2)25(23)12-15-35(34,44)29(40)19-48-31(42)9-8-30(41)36-26(32(43)47-3)16-20-4-7-28(39)27(17-20)37(45)46/h4,7,17-18,23-26,37,39,44-45H,5-6,8-16,19H2,1-3H3,(H,36,41)/t23?,24?,25?,26?,33-,34-,35-/m0/s1.

What are the key properties of N,2-dihydroxy-5-[2-[[4-[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-methoxy-3-oxopropyl]benzeneamine oxide?

N,2-dihydroxy-5-[2-[[4-[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-methoxy-3-oxopropyl]benzeneamine oxide has a molecular weight of 670.76 g/mol, XLogP of 2.15, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N,2-dihydroxy-5-[2-[[4-[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-methoxy-3-oxopropyl]benzeneamine oxide is sourced from PubChem (CID 163175537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).