(2S)-2-[[2-[(E)-[(8R,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoic acid

C32H42N2O8 — CID 125037121

About (2S)-2-[[2-[(E)-[(8R,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoic acid

(2S)-2-[[2-[(E)-[(8R,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoic acid (PubChem CID 125037121) has the molecular formula C32H42N2O8 and a molecular weight of 582.69 g/mol. Its IUPAC name is (2S)-2-[[2-[(E)-[(8R,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[(E)-[(8R,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoic acid
• PubChem CID: 125037121
• Molecular Formula: C32H42N2O8
• Molecular Weight: 582.69 g/mol
• Exact Mass: 582.29
• IUPAC Name: (2S)-2-[[2-[(E)-[(8R,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoic acid
• SMILES: C[C@]12CC/C(=N\OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
• InChI: InChI=1S/C32H42N2O8/c1-30-12-10-21(34-42-18-27(38)33-24(29(39)40)14-19-6-4-3-5-7-19)15-20(30)8-9-22-23-11-13-32(41,26(37)17-35)31(23,2)16-25(36)28(22)30/h3-7,15,22-25,28,35-36,41H,8-14,16-18H2,1-2H3,(H,33,38)(H,39,40)/b34-21+/t22-,23+,24+,25+,28+,30+,31+,32+/m1/s1
• InChIKey: KLVFPBQMCBMXDO-IZPLYLKFSA-N
• XLogP: 2.40
• TPSA: 165.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.69
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 (2S)-2-[[2-[(E)-[(8R,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[2-[(E)-[(8R,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoic acid (CID 125037121) is (2S)-2-[[2-[(E)-[(8R,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[2-[(E)-[(8R,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[2-[(E)-[(8R,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoic acid is C[C@]12CC/C(=N\OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO.

What is the InChIKey of (2S)-2-[[2-[(E)-[(8R,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoic acid?

The InChIKey is KLVFPBQMCBMXDO-IZPLYLKFSA-N. The full InChI is InChI=1S/C32H42N2O8/c1-30-12-10-21(34-42-18-27(38)33-24(29(39)40)14-19-6-4-3-5-7-19)15-20(30)8-9-22-23-11-13-32(41,26(37)17-35)31(23,2)16-25(36)28(22)30/h3-7,15,22-25,28,35-36,41H,8-14,16-18H2,1-2H3,(H,33,38)(H,39,40)/b34-21+/t22-,23+,24+,25+,28+,30+,31+,32+/m1/s1.

What are the key properties of (2S)-2-[[2-[(E)-[(8R,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[2-[(E)-[(8R,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoic acid has a molecular weight of 582.69 g/mol, XLogP of 2.40, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[(E)-[(8R,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 125037121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).