(3S)-3-[[2-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-[(4R)-2,2-dimethyloxan-4-yl]propanoic acid

C33H50N2O7 — CID 99570674

About (3S)-3-[[2-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-[(4R)-2,2-dimethyloxan-4-yl]propanoic acid

(3S)-3-[[2-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-[(4R)-2,2-dimethyloxan-4-yl]propanoic acid (PubChem CID 99570674) has the molecular formula C33H50N2O7 and a molecular weight of 586.77 g/mol. Its IUPAC name is (3S)-3-[[2-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-[(4R)-2,2-dimethyloxan-4-yl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[2-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-[(4R)-2,2-dimethyloxan-4-yl]propanoic acid
• PubChem CID: 99570674
• Molecular Formula: C33H50N2O7
• Molecular Weight: 586.77 g/mol
• Exact Mass: 586.36
• IUPAC Name: (3S)-3-[[2-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-[(4R)-2,2-dimethyloxan-4-yl]propanoic acid
• SMILES: CC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](CC(=O)O)[C@@H]5CCOC(C)(C)C5)CC[C@]4(C)[C@H]3CC[C@@]21C
• InChI: InChI=1S/C33H50N2O7/c1-20(36)33(40)14-10-26-24-7-6-22-16-23(8-12-31(22,4)25(24)9-13-32(26,33)5)35-42-19-28(37)34-27(17-29(38)39)21-11-15-41-30(2,3)18-21/h16,21,24-27,40H,6-15,17-19H2,1-5H3,(H,34,37)(H,38,39)/b35-23-/t21-,24-,25+,26+,27+,31+,32+,33-/m1/s1
• InChIKey: VWSZLHHWCXFMLO-FWYGYBTKSA-N
• XLogP: 4.81
• TPSA: 134.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.77
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[[2-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-[(4R)-2,2-dimethyloxan-4-yl]propanoic acid?

The IUPAC name of (3S)-3-[[2-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-[(4R)-2,2-dimethyloxan-4-yl]propanoic acid (CID 99570674) is (3S)-3-[[2-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-[(4R)-2,2-dimethyloxan-4-yl]propanoic acid.

What is the SMILES notation for (3S)-3-[[2-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-[(4R)-2,2-dimethyloxan-4-yl]propanoic acid?

The canonical SMILES for (3S)-3-[[2-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-[(4R)-2,2-dimethyloxan-4-yl]propanoic acid is CC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](CC(=O)O)[C@@H]5CCOC(C)(C)C5)CC[C@]4(C)[C@H]3CC[C@@]21C.

What is the InChIKey of (3S)-3-[[2-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-[(4R)-2,2-dimethyloxan-4-yl]propanoic acid?

The InChIKey is VWSZLHHWCXFMLO-FWYGYBTKSA-N. The full InChI is InChI=1S/C33H50N2O7/c1-20(36)33(40)14-10-26-24-7-6-22-16-23(8-12-31(22,4)25(24)9-13-32(26,33)5)35-42-19-28(37)34-27(17-29(38)39)21-11-15-41-30(2,3)18-21/h16,21,24-27,40H,6-15,17-19H2,1-5H3,(H,34,37)(H,38,39)/b35-23-/t21-,24-,25+,26+,27+,31+,32+,33-/m1/s1.

What are the key properties of (3S)-3-[[2-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-[(4R)-2,2-dimethyloxan-4-yl]propanoic acid?

(3S)-3-[[2-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-[(4R)-2,2-dimethyloxan-4-yl]propanoic acid has a molecular weight of 586.77 g/mol, XLogP of 4.81, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-[(4R)-2,2-dimethyloxan-4-yl]propanoic acid is sourced from PubChem (CID 99570674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).