3-[(1R,2S)-2-carboxy-1-hydroxy-2-[[4-[2-[(8S,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]ethyl]-N-hydroxybenzeneamine oxide

C34H42N2O12 — CID 163147871

About 3-[(1R,2S)-2-carboxy-1-hydroxy-2-[[4-[2-[(8S,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]ethyl]-N-hydroxybenzeneamine oxide

3-[(1R,2S)-2-carboxy-1-hydroxy-2-[[4-[2-[(8S,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]ethyl]-N-hydroxybenzeneamine oxide (PubChem CID 163147871) has the molecular formula C34H42N2O12 and a molecular weight of 670.71 g/mol. Its IUPAC name is 3-[(1R,2S)-2-carboxy-1-hydroxy-2-[[4-[2-[(8S,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]ethyl]-N-hydroxybenzeneamine oxide.

Molecular Properties

• Compound Name: 3-[(1R,2S)-2-carboxy-1-hydroxy-2-[[4-[2-[(8S,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]ethyl]-N-hydroxybenzeneamine oxide
• PubChem CID: 163147871
• Molecular Formula: C34H42N2O12
• Molecular Weight: 670.71 g/mol
• Exact Mass: 670.27
• IUPAC Name: 3-[(1R,2S)-2-carboxy-1-hydroxy-2-[[4-[2-[(8S,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]ethyl]-N-hydroxybenzeneamine oxide
• SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](C(=O)O)[C@H](O)c1cccc([NH+]([O-])O)c1
• InChI: InChI=1S/C34H42N2O12/c1-32-12-10-21(37)15-19(32)6-7-22-23-11-13-34(45,33(23,2)16-24(38)28(22)32)25(39)17-48-27(41)9-8-26(40)35-29(31(43)44)30(42)18-4-3-5-20(14-18)36(46)47/h3-5,14-15,22-23,28-30,36,42,45-46H,6-13,16-17H2,1-2H3,(H,35,40)(H,43,44)/t22-,23+,28-,29-,30+,32-,33+,34-/m0/s1
• InChIKey: MFWZUDONOVLAIA-OOWFFOIPSA-N
• XLogP: 1.03
• TPSA: 232.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	670.71
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'steroid_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S)-2-carboxy-1-hydroxy-2-[[4-[2-[(8S,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]ethyl]-N-hydroxybenzeneamine oxide?

The IUPAC name of 3-[(1R,2S)-2-carboxy-1-hydroxy-2-[[4-[2-[(8S,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]ethyl]-N-hydroxybenzeneamine oxide (CID 163147871) is 3-[(1R,2S)-2-carboxy-1-hydroxy-2-[[4-[2-[(8S,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]ethyl]-N-hydroxybenzeneamine oxide.

What is the SMILES notation for 3-[(1R,2S)-2-carboxy-1-hydroxy-2-[[4-[2-[(8S,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]ethyl]-N-hydroxybenzeneamine oxide?

The canonical SMILES for 3-[(1R,2S)-2-carboxy-1-hydroxy-2-[[4-[2-[(8S,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]ethyl]-N-hydroxybenzeneamine oxide is C[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](C(=O)O)[C@H](O)c1cccc([NH+]([O-])O)c1.

What is the InChIKey of 3-[(1R,2S)-2-carboxy-1-hydroxy-2-[[4-[2-[(8S,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]ethyl]-N-hydroxybenzeneamine oxide?

The InChIKey is MFWZUDONOVLAIA-OOWFFOIPSA-N. The full InChI is InChI=1S/C34H42N2O12/c1-32-12-10-21(37)15-19(32)6-7-22-23-11-13-34(45,33(23,2)16-24(38)28(22)32)25(39)17-48-27(41)9-8-26(40)35-29(31(43)44)30(42)18-4-3-5-20(14-18)36(46)47/h3-5,14-15,22-23,28-30,36,42,45-46H,6-13,16-17H2,1-2H3,(H,35,40)(H,43,44)/t22-,23+,28-,29-,30+,32-,33+,34-/m0/s1.

What are the key properties of 3-[(1R,2S)-2-carboxy-1-hydroxy-2-[[4-[2-[(8S,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]ethyl]-N-hydroxybenzeneamine oxide?

3-[(1R,2S)-2-carboxy-1-hydroxy-2-[[4-[2-[(8S,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]ethyl]-N-hydroxybenzeneamine oxide has a molecular weight of 670.71 g/mol, XLogP of 1.03, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,2S)-2-carboxy-1-hydroxy-2-[[4-[2-[(8S,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]ethyl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163147871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).