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

C30H39N3O8 — CID 124900547

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

(2S,3R)-3-hydroxy-2-[[2-[(Z)-[(8S,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(3-nitrophenyl)propanoic acid (PubChem CID 124900547) has the molecular formula C30H39N3O8 and a molecular weight of 569.66 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[[2-[(Z)-[(8S,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(3-nitrophenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-3-hydroxy-2-[[2-[(Z)-[(8S,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(3-nitrophenyl)propanoic acid
• PubChem CID: 124900547
• Molecular Formula: C30H39N3O8
• Molecular Weight: 569.66 g/mol
• Exact Mass: 569.27
• IUPAC Name: (2S,3R)-3-hydroxy-2-[[2-[(Z)-[(8S,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(3-nitrophenyl)propanoic acid
• SMILES: C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)N[C@H](C(=O)O)[C@H](O)c5cccc([N+](=O)[O-])c5)CC[C@@]43C)[C@H]1CC[C@@H]2O
• InChI: InChI=1S/C30H39N3O8/c1-29-12-10-19(15-18(29)6-7-21-22-8-9-24(34)30(22,2)13-11-23(21)29)32-41-16-25(35)31-26(28(37)38)27(36)17-4-3-5-20(14-17)33(39)40/h3-5,14-15,21-24,26-27,34,36H,6-13,16H2,1-2H3,(H,31,35)(H,37,38)/b32-19-/t21-,22-,23-,24+,26+,27-,29+,30+/m1/s1
• InChIKey: VYRFMNAIRGMYOQ-BYLPLLDNSA-N
• XLogP: 3.89
• TPSA: 171.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	3.89
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-[(Z)-[(8S,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(3-nitrophenyl)propanoic acid?

The IUPAC name of (2S,3R)-3-hydroxy-2-[[2-[(Z)-[(8S,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(3-nitrophenyl)propanoic acid (CID 124900547) is (2S,3R)-3-hydroxy-2-[[2-[(Z)-[(8S,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(3-nitrophenyl)propanoic acid.

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

The canonical SMILES for (2S,3R)-3-hydroxy-2-[[2-[(Z)-[(8S,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(3-nitrophenyl)propanoic acid is C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)N[C@H](C(=O)O)[C@H](O)c5cccc([N+](=O)[O-])c5)CC[C@@]43C)[C@H]1CC[C@@H]2O.

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

The InChIKey is VYRFMNAIRGMYOQ-BYLPLLDNSA-N. The full InChI is InChI=1S/C30H39N3O8/c1-29-12-10-19(15-18(29)6-7-21-22-8-9-24(34)30(22,2)13-11-23(21)29)32-41-16-25(35)31-26(28(37)38)27(36)17-4-3-5-20(14-17)33(39)40/h3-5,14-15,21-24,26-27,34,36H,6-13,16H2,1-2H3,(H,31,35)(H,37,38)/b32-19-/t21-,22-,23-,24+,26+,27-,29+,30+/m1/s1.

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

(2S,3R)-3-hydroxy-2-[[2-[(Z)-[(8S,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(3-nitrophenyl)propanoic acid has a molecular weight of 569.66 g/mol, XLogP of 3.89, 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-[(Z)-[(8S,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(3-nitrophenyl)propanoic acid is sourced from PubChem (CID 124900547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).