(2S)-2-[[2-[(Z)-[(8R,9S,10R,13S,14S,17R)-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-(1H-indol-3-yl)propanoic acid

C32H41N3O5 — CID 95370750

About (2S)-2-[[2-[(Z)-[(8R,9S,10R,13S,14S,17R)-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-(1H-indol-3-yl)propanoic acid

(2S)-2-[[2-[(Z)-[(8R,9S,10R,13S,14S,17R)-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-(1H-indol-3-yl)propanoic acid (PubChem CID 95370750) has the molecular formula C32H41N3O5 and a molecular weight of 547.70 g/mol. Its IUPAC name is (2S)-2-[[2-[(Z)-[(8R,9S,10R,13S,14S,17R)-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-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[(Z)-[(8R,9S,10R,13S,14S,17R)-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-(1H-indol-3-yl)propanoic acid
• PubChem CID: 95370750
• Molecular Formula: C32H41N3O5
• Molecular Weight: 547.70 g/mol
• Exact Mass: 547.30
• IUPAC Name: (2S)-2-[[2-[(Z)-[(8R,9S,10R,13S,14S,17R)-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-(1H-indol-3-yl)propanoic acid
• SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@H]2O
• InChI: InChI=1S/C32H41N3O5/c1-31-13-11-21(16-20(31)7-8-23-24-9-10-28(36)32(24,2)14-12-25(23)31)35-40-18-29(37)34-27(30(38)39)15-19-17-33-26-6-4-3-5-22(19)26/h3-6,16-17,23-25,27-28,33,36H,7-15,18H2,1-2H3,(H,34,37)(H,38,39)/b35-21-/t23-,24-,25-,27-,28+,31-,32-/m0/s1
• InChIKey: LCJDAFMZOUARBI-USVVSBQYSA-N
• XLogP: 4.98
• TPSA: 124.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.70
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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-[(Z)-[(8R,9S,10R,13S,14S,17R)-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-(1H-indol-3-yl)propanoic acid?

The IUPAC name of (2S)-2-[[2-[(Z)-[(8R,9S,10R,13S,14S,17R)-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-(1H-indol-3-yl)propanoic acid (CID 95370750) is (2S)-2-[[2-[(Z)-[(8R,9S,10R,13S,14S,17R)-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-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[[2-[(Z)-[(8R,9S,10R,13S,14S,17R)-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-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for (2S)-2-[[2-[(Z)-[(8R,9S,10R,13S,14S,17R)-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-(1H-indol-3-yl)propanoic acid is C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@H]2O.

What is the InChIKey of (2S)-2-[[2-[(Z)-[(8R,9S,10R,13S,14S,17R)-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-(1H-indol-3-yl)propanoic acid?

The InChIKey is LCJDAFMZOUARBI-USVVSBQYSA-N. The full InChI is InChI=1S/C32H41N3O5/c1-31-13-11-21(16-20(31)7-8-23-24-9-10-28(36)32(24,2)14-12-25(23)31)35-40-18-29(37)34-27(30(38)39)15-19-17-33-26-6-4-3-5-22(19)26/h3-6,16-17,23-25,27-28,33,36H,7-15,18H2,1-2H3,(H,34,37)(H,38,39)/b35-21-/t23-,24-,25-,27-,28+,31-,32-/m0/s1.

What are the key properties of (2S)-2-[[2-[(Z)-[(8R,9S,10R,13S,14S,17R)-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-(1H-indol-3-yl)propanoic acid?

(2S)-2-[[2-[(Z)-[(8R,9S,10R,13S,14S,17R)-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-(1H-indol-3-yl)propanoic acid has a molecular weight of 547.70 g/mol, XLogP of 4.98, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[(Z)-[(8R,9S,10R,13S,14S,17R)-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-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 95370750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).