(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-[[2-[(E)-[(8R,9R,10R,13S,14S,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]propanoic acid

C31H48N2O6 — CID 172956175

About (3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-[[2-[(E)-[(8R,9R,10R,13S,14S,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]propanoic acid

(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-[[2-[(E)-[(8R,9R,10R,13S,14S,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]propanoic acid (PubChem CID 172956175) has the molecular formula C31H48N2O6 and a molecular weight of 544.73 g/mol. Its IUPAC name is (3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-[[2-[(E)-[(8R,9R,10R,13S,14S,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]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-[[2-[(E)-[(8R,9R,10R,13S,14S,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]propanoic acid
• PubChem CID: 172956175
• Molecular Formula: C31H48N2O6
• Molecular Weight: 544.73 g/mol
• Exact Mass: 544.35
• IUPAC Name: (3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-[[2-[(E)-[(8R,9R,10R,13S,14S,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]propanoic acid
• SMILES: CC1(C)C[C@H]([C@H](CC(=O)O)NC(=O)CO/N=C2/C=C3CC[C@@H]4[C@@H](CC[C@]5(C)[C@@H](O)CC[C@@H]45)[C@@]3(C)CC2)CCO1
• InChI: InChI=1S/C31H48N2O6/c1-29(2)17-19(11-14-38-29)25(16-28(36)37)32-27(35)18-39-33-21-9-12-30(3)20(15-21)5-6-22-23-7-8-26(34)31(23,4)13-10-24(22)30/h15,19,22-26,34H,5-14,16-18H2,1-4H3,(H,32,35)(H,36,37)/b33-21+/t19-,22+,23+,24-,25+,26+,30+,31+/m1/s1
• InChIKey: NPOPXVKWJITPDM-NJADKFDRSA-N
• XLogP: 4.85
• TPSA: 117.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.73
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 (3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-[[2-[(E)-[(8R,9R,10R,13S,14S,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]propanoic acid?

The IUPAC name of (3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-[[2-[(E)-[(8R,9R,10R,13S,14S,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]propanoic acid (CID 172956175) is (3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-[[2-[(E)-[(8R,9R,10R,13S,14S,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]propanoic acid.

What is the SMILES notation for (3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-[[2-[(E)-[(8R,9R,10R,13S,14S,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]propanoic acid?

The canonical SMILES for (3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-[[2-[(E)-[(8R,9R,10R,13S,14S,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]propanoic acid is CC1(C)C[C@H]([C@H](CC(=O)O)NC(=O)CO/N=C2/C=C3CC[C@@H]4[C@@H](CC[C@]5(C)[C@@H](O)CC[C@@H]45)[C@@]3(C)CC2)CCO1.

What is the InChIKey of (3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-[[2-[(E)-[(8R,9R,10R,13S,14S,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]propanoic acid?

The InChIKey is NPOPXVKWJITPDM-NJADKFDRSA-N. The full InChI is InChI=1S/C31H48N2O6/c1-29(2)17-19(11-14-38-29)25(16-28(36)37)32-27(35)18-39-33-21-9-12-30(3)20(15-21)5-6-22-23-7-8-26(34)31(23,4)13-10-24(22)30/h15,19,22-26,34H,5-14,16-18H2,1-4H3,(H,32,35)(H,36,37)/b33-21+/t19-,22+,23+,24-,25+,26+,30+,31+/m1/s1.

What are the key properties of (3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-[[2-[(E)-[(8R,9R,10R,13S,14S,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]propanoic acid?

(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-[[2-[(E)-[(8R,9R,10R,13S,14S,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]propanoic acid has a molecular weight of 544.73 g/mol, XLogP of 4.85, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-[[2-[(E)-[(8R,9R,10R,13S,14S,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]propanoic acid is sourced from PubChem (CID 172956175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).