(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-[[2-[(Z)-[(8R,9R,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]propanoic acid

C32H48N2O6 — CID 124900845

About (3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-[[2-[(Z)-[(8R,9R,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]propanoic acid

(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-[[2-[(Z)-[(8R,9R,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]propanoic acid (PubChem CID 124900845) has the molecular formula C32H48N2O6 and a molecular weight of 556.74 g/mol. Its IUPAC name is (3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-[[2-[(Z)-[(8R,9R,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]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-[[2-[(Z)-[(8R,9R,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]propanoic acid
• PubChem CID: 124900845
• Molecular Formula: C32H48N2O6
• Molecular Weight: 556.74 g/mol
• Exact Mass: 556.35
• IUPAC Name: (3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-[[2-[(Z)-[(8R,9R,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]propanoic acid
• SMILES: CC1(C)C[C@H]([C@H](CC(=O)O)NC(=O)CO/N=C2/C=C[C@@]3(C)C(=C2)CC[C@@H]2[C@H]3CC[C@@]3(C)[C@@H]2CC[C@]3(C)O)CCO1
• InChI: InChI=1S/C32H48N2O6/c1-29(2)18-20(11-15-39-29)26(17-28(36)37)33-27(35)19-40-34-22-8-12-30(3)21(16-22)6-7-23-24(30)9-13-31(4)25(23)10-14-32(31,5)38/h8,12,16,20,23-26,38H,6-7,9-11,13-15,17-19H2,1-5H3,(H,33,35)(H,36,37)/b34-22-/t20-,23-,24-,25-,26+,30+,31+,32+/m1/s1
• InChIKey: ZKLSMMQOZBNCNB-YIRMRTPPSA-N
• XLogP: 5.01
• TPSA: 117.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.74
LogP ≤ 5	5.01
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-[(Z)-[(8R,9R,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]propanoic acid?

The IUPAC name of (3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-[[2-[(Z)-[(8R,9R,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]propanoic acid (CID 124900845) is (3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-[[2-[(Z)-[(8R,9R,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]propanoic acid.

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

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

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

The InChIKey is ZKLSMMQOZBNCNB-YIRMRTPPSA-N. The full InChI is InChI=1S/C32H48N2O6/c1-29(2)18-20(11-15-39-29)26(17-28(36)37)33-27(35)19-40-34-22-8-12-30(3)21(16-22)6-7-23-24(30)9-13-31(4)25(23)10-14-32(31,5)38/h8,12,16,20,23-26,38H,6-7,9-11,13-15,17-19H2,1-5H3,(H,33,35)(H,36,37)/b34-22-/t20-,23-,24-,25-,26+,30+,31+,32+/m1/s1.

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

(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-[[2-[(Z)-[(8R,9R,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]propanoic acid has a molecular weight of 556.74 g/mol, XLogP of 5.01, 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-[(Z)-[(8R,9R,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]propanoic acid is sourced from PubChem (CID 124900845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).