(2S,3S)-2-[[2-[(Z)-[(8R,9R,10R,13S,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-hydroxy-3-(3-nitrophenyl)propanoic acid

C32H39N3O8 — CID 125037206

About (2S,3S)-2-[[2-[(Z)-[(8R,9R,10R,13S,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-hydroxy-3-(3-nitrophenyl)propanoic acid

(2S,3S)-2-[[2-[(Z)-[(8R,9R,10R,13S,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-hydroxy-3-(3-nitrophenyl)propanoic acid (PubChem CID 125037206) has the molecular formula C32H39N3O8 and a molecular weight of 593.68 g/mol. Its IUPAC name is (2S,3S)-2-[[2-[(Z)-[(8R,9R,10R,13S,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-hydroxy-3-(3-nitrophenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-2-[[2-[(Z)-[(8R,9R,10R,13S,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-hydroxy-3-(3-nitrophenyl)propanoic acid
• PubChem CID: 125037206
• Molecular Formula: C32H39N3O8
• Molecular Weight: 593.68 g/mol
• Exact Mass: 593.27
• IUPAC Name: (2S,3S)-2-[[2-[(Z)-[(8R,9R,10R,13S,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-hydroxy-3-(3-nitrophenyl)propanoic acid
• SMILES: C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C(=O)O)[C@@H](O)c5cccc([N+](=O)[O-])c5)CC[C@]4(C)[C@@H]3CC[C@@]21C
• InChI: InChI=1S/C32H39N3O8/c1-4-32(40)15-12-25-23-9-8-20-17-21(10-13-30(20,2)24(23)11-14-31(25,32)3)34-43-18-26(36)33-27(29(38)39)28(37)19-6-5-7-22(16-19)35(41)42/h1,5-7,16-17,23-25,27-28,37,40H,8-15,18H2,2-3H3,(H,33,36)(H,38,39)/b34-21-/t23-,24-,25-,27+,28+,30+,31+,32+/m1/s1
• InChIKey: UOYVQDADFDNDIO-BVBVDKGRSA-N
• XLogP: 3.90
• TPSA: 171.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.68
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-[(Z)-[(8R,9R,10R,13S,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-hydroxy-3-(3-nitrophenyl)propanoic acid?

The IUPAC name of (2S,3S)-2-[[2-[(Z)-[(8R,9R,10R,13S,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-hydroxy-3-(3-nitrophenyl)propanoic acid (CID 125037206) is (2S,3S)-2-[[2-[(Z)-[(8R,9R,10R,13S,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-hydroxy-3-(3-nitrophenyl)propanoic acid.

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

The canonical SMILES for (2S,3S)-2-[[2-[(Z)-[(8R,9R,10R,13S,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-hydroxy-3-(3-nitrophenyl)propanoic acid is C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C(=O)O)[C@@H](O)c5cccc([N+](=O)[O-])c5)CC[C@]4(C)[C@@H]3CC[C@@]21C.

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

The InChIKey is UOYVQDADFDNDIO-BVBVDKGRSA-N. The full InChI is InChI=1S/C32H39N3O8/c1-4-32(40)15-12-25-23-9-8-20-17-21(10-13-30(20,2)24(23)11-14-31(25,32)3)34-43-18-26(36)33-27(29(38)39)28(37)19-6-5-7-22(16-19)35(41)42/h1,5-7,16-17,23-25,27-28,37,40H,8-15,18H2,2-3H3,(H,33,36)(H,38,39)/b34-21-/t23-,24-,25-,27+,28+,30+,31+,32+/m1/s1.

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

(2S,3S)-2-[[2-[(Z)-[(8R,9R,10R,13S,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-hydroxy-3-(3-nitrophenyl)propanoic acid has a molecular weight of 593.68 g/mol, XLogP of 3.90, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[[2-[(Z)-[(8R,9R,10R,13S,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-hydroxy-3-(3-nitrophenyl)propanoic acid is sourced from PubChem (CID 125037206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).