3-[2-carboxy-1-hydroxy-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]ethyl]-N-hydroxybenzeneamine oxide

C34H44N2O11 — CID 163127472

About 3-[2-carboxy-1-hydroxy-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]ethyl]-N-hydroxybenzeneamine oxide

3-[2-carboxy-1-hydroxy-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]ethyl]-N-hydroxybenzeneamine oxide (PubChem CID 163127472) has the molecular formula C34H44N2O11 and a molecular weight of 656.73 g/mol. Its IUPAC name is 3-[2-carboxy-1-hydroxy-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]ethyl]-N-hydroxybenzeneamine oxide.

Molecular Properties

• Compound Name: 3-[2-carboxy-1-hydroxy-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]ethyl]-N-hydroxybenzeneamine oxide
• PubChem CID: 163127472
• Molecular Formula: C34H44N2O11
• Molecular Weight: 656.73 g/mol
• Exact Mass: 656.29
• IUPAC Name: 3-[2-carboxy-1-hydroxy-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]ethyl]-N-hydroxybenzeneamine oxide
• SMILES: C[C@]12CCC(=O)C=C1CCC1C2CC[C@@]2(C)C1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NC(C(=O)O)C(O)c1cccc([NH+]([O-])O)c1
• InChI: InChI=1S/C34H44N2O11/c1-32-13-10-22(37)17-20(32)6-7-23-24(32)11-14-33(2)25(23)12-15-34(33,44)26(38)18-47-28(40)9-8-27(39)35-29(31(42)43)30(41)19-4-3-5-21(16-19)36(45)46/h3-5,16-17,23-25,29-30,36,41,44-45H,6-15,18H2,1-2H3,(H,35,39)(H,42,43)/t23?,24?,25?,29?,30?,32-,33-,34-/m0/s1
• InChIKey: DWIIWDOHPZIFIV-IAEFFRONSA-N
• XLogP: 1.85
• TPSA: 215.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.73
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxy-1-hydroxy-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]ethyl]-N-hydroxybenzeneamine oxide?

The IUPAC name of 3-[2-carboxy-1-hydroxy-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]ethyl]-N-hydroxybenzeneamine oxide (CID 163127472) is 3-[2-carboxy-1-hydroxy-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]ethyl]-N-hydroxybenzeneamine oxide.

What is the SMILES notation for 3-[2-carboxy-1-hydroxy-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]ethyl]-N-hydroxybenzeneamine oxide?

The canonical SMILES for 3-[2-carboxy-1-hydroxy-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]ethyl]-N-hydroxybenzeneamine oxide is C[C@]12CCC(=O)C=C1CCC1C2CC[C@@]2(C)C1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NC(C(=O)O)C(O)c1cccc([NH+]([O-])O)c1.

What is the InChIKey of 3-[2-carboxy-1-hydroxy-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]ethyl]-N-hydroxybenzeneamine oxide?

The InChIKey is DWIIWDOHPZIFIV-IAEFFRONSA-N. The full InChI is InChI=1S/C34H44N2O11/c1-32-13-10-22(37)17-20(32)6-7-23-24(32)11-14-33(2)25(23)12-15-34(33,44)26(38)18-47-28(40)9-8-27(39)35-29(31(42)43)30(41)19-4-3-5-21(16-19)36(45)46/h3-5,16-17,23-25,29-30,36,41,44-45H,6-15,18H2,1-2H3,(H,35,39)(H,42,43)/t23?,24?,25?,29?,30?,32-,33-,34-/m0/s1.

What are the key properties of 3-[2-carboxy-1-hydroxy-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]ethyl]-N-hydroxybenzeneamine oxide?

3-[2-carboxy-1-hydroxy-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]ethyl]-N-hydroxybenzeneamine oxide has a molecular weight of 656.73 g/mol, XLogP of 1.85, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-carboxy-1-hydroxy-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]ethyl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163127472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).