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

C31H39N3O8 — CID 124905912

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

(2S,3R)-3-hydroxy-2-[[2-[[(8R,9S,10R,13S,14R,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(3-nitrophenyl)propanoic acid (PubChem CID 124905912) has the molecular formula C31H39N3O8 and a molecular weight of 581.67 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[[2-[[(8R,9S,10R,13S,14R,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(3-nitrophenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-3-hydroxy-2-[[2-[[(8R,9S,10R,13S,14R,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(3-nitrophenyl)propanoic acid
• PubChem CID: 124905912
• Molecular Formula: C31H39N3O8
• Molecular Weight: 581.67 g/mol
• Exact Mass: 581.27
• IUPAC Name: (2S,3R)-3-hydroxy-2-[[2-[[(8R,9S,10R,13S,14R,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(3-nitrophenyl)propanoic acid
• SMILES: C[C@]12C=CC(=NOCC(=O)N[C@H](C(=O)O)[C@H](O)c3cccc([N+](=O)[O-])c3)C=C1CC[C@H]1[C@H]3CC[C@](C)(O)[C@@]3(C)CC[C@@H]12
• InChI: InChI=1S/C31H39N3O8/c1-29-12-9-20(16-19(29)7-8-22-23(29)10-13-30(2)24(22)11-14-31(30,3)39)33-42-17-25(35)32-26(28(37)38)27(36)18-5-4-6-21(15-18)34(40)41/h4-6,9,12,15-16,22-24,26-27,36,39H,7-8,10-11,13-14,17H2,1-3H3,(H,32,35)(H,37,38)/t22-,23+,24-,26+,27-,29+,30+,31+/m1/s1
• InChIKey: VASFEDBSYKTXKX-DCTCSYPASA-N
• XLogP: 4.06
• TPSA: 171.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.67
LogP ≤ 5	4.06
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'}

Frequently Asked Questions

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

The IUPAC name of (2S,3R)-3-hydroxy-2-[[2-[[(8R,9S,10R,13S,14R,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(3-nitrophenyl)propanoic acid (CID 124905912) is (2S,3R)-3-hydroxy-2-[[2-[[(8R,9S,10R,13S,14R,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(3-nitrophenyl)propanoic acid.

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

The canonical SMILES for (2S,3R)-3-hydroxy-2-[[2-[[(8R,9S,10R,13S,14R,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(3-nitrophenyl)propanoic acid is C[C@]12C=CC(=NOCC(=O)N[C@H](C(=O)O)[C@H](O)c3cccc([N+](=O)[O-])c3)C=C1CC[C@H]1[C@H]3CC[C@](C)(O)[C@@]3(C)CC[C@@H]12.

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

The InChIKey is VASFEDBSYKTXKX-DCTCSYPASA-N. The full InChI is InChI=1S/C31H39N3O8/c1-29-12-9-20(16-19(29)7-8-22-23(29)10-13-30(2)24(22)11-14-31(30,3)39)33-42-17-25(35)32-26(28(37)38)27(36)18-5-4-6-21(15-18)34(40)41/h4-6,9,12,15-16,22-24,26-27,36,39H,7-8,10-11,13-14,17H2,1-3H3,(H,32,35)(H,37,38)/t22-,23+,24-,26+,27-,29+,30+,31+/m1/s1.

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

(2S,3R)-3-hydroxy-2-[[2-[[(8R,9S,10R,13S,14R,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(3-nitrophenyl)propanoic acid has a molecular weight of 581.67 g/mol, XLogP of 4.06, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-hydroxy-2-[[2-[[(8R,9S,10R,13S,14R,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(3-nitrophenyl)propanoic acid is sourced from PubChem (CID 124905912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).