[2-[(8S,9S,10R,11R,13S,14R,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[[(2S)-3-(4-hydroxy-3-nitrophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate

C35H42N2O12 — CID 124902856

About [2-[(8S,9S,10R,11R,13S,14R,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[[(2S)-3-(4-hydroxy-3-nitrophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate

[2-[(8S,9S,10R,11R,13S,14R,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[[(2S)-3-(4-hydroxy-3-nitrophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate (PubChem CID 124902856) has the molecular formula C35H42N2O12 and a molecular weight of 682.72 g/mol. Its IUPAC name is [2-[(8S,9S,10R,11R,13S,14R,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[[(2S)-3-(4-hydroxy-3-nitrophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: [2-[(8S,9S,10R,11R,13S,14R,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[[(2S)-3-(4-hydroxy-3-nitrophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate
• PubChem CID: 124902856
• Molecular Formula: C35H42N2O12
• Molecular Weight: 682.72 g/mol
• Exact Mass: 682.27
• IUPAC Name: [2-[(8S,9S,10R,11R,13S,14R,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[[(2S)-3-(4-hydroxy-3-nitrophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate
• SMILES: COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]21C
• InChI: InChI=1S/C35H42N2O12/c1-33-12-10-21(38)16-20(33)5-6-22-23-11-13-35(45,34(23,2)17-27(40)31(22)33)28(41)18-49-30(43)9-8-29(42)36-24(32(44)48-3)14-19-4-7-26(39)25(15-19)37(46)47/h4,7,10,12,15-16,22-24,27,31,39-40,45H,5-6,8-9,11,13-14,17-18H2,1-3H3,(H,36,42)/t22-,23+,24-,27+,31+,33-,34-,35+/m0/s1
• InChIKey: XGPZAUVGPYBEHV-RCHHALAJSA-N
• XLogP: 2.40
• TPSA: 219.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.72
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9S,10R,11R,13S,14R,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[[(2S)-3-(4-hydroxy-3-nitrophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate?

The IUPAC name of [2-[(8S,9S,10R,11R,13S,14R,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[[(2S)-3-(4-hydroxy-3-nitrophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate (CID 124902856) is [2-[(8S,9S,10R,11R,13S,14R,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[[(2S)-3-(4-hydroxy-3-nitrophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate.

What is the SMILES notation for [2-[(8S,9S,10R,11R,13S,14R,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[[(2S)-3-(4-hydroxy-3-nitrophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate?

The canonical SMILES for [2-[(8S,9S,10R,11R,13S,14R,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[[(2S)-3-(4-hydroxy-3-nitrophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate is COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]21C.

What is the InChIKey of [2-[(8S,9S,10R,11R,13S,14R,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[[(2S)-3-(4-hydroxy-3-nitrophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate?

The InChIKey is XGPZAUVGPYBEHV-RCHHALAJSA-N. The full InChI is InChI=1S/C35H42N2O12/c1-33-12-10-21(38)16-20(33)5-6-22-23-11-13-35(45,34(23,2)17-27(40)31(22)33)28(41)18-49-30(43)9-8-29(42)36-24(32(44)48-3)14-19-4-7-26(39)25(15-19)37(46)47/h4,7,10,12,15-16,22-24,27,31,39-40,45H,5-6,8-9,11,13-14,17-18H2,1-3H3,(H,36,42)/t22-,23+,24-,27+,31+,33-,34-,35+/m0/s1.

What are the key properties of [2-[(8S,9S,10R,11R,13S,14R,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[[(2S)-3-(4-hydroxy-3-nitrophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate?

[2-[(8S,9S,10R,11R,13S,14R,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[[(2S)-3-(4-hydroxy-3-nitrophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate has a molecular weight of 682.72 g/mol, XLogP of 2.40, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(8S,9S,10R,11R,13S,14R,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[[(2S)-3-(4-hydroxy-3-nitrophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 124902856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).