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

C33H50N2O6 — CID 99570628

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

(3S)-3-[[2-[(Z)-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-[(4S)-2,2-dimethyloxan-4-yl]propanoic acid (PubChem CID 99570628) has the molecular formula C33H50N2O6 and a molecular weight of 570.77 g/mol. Its IUPAC name is (3S)-3-[[2-[(Z)-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-[(4S)-2,2-dimethyloxan-4-yl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[2-[(Z)-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-[(4S)-2,2-dimethyloxan-4-yl]propanoic acid
• PubChem CID: 99570628
• Molecular Formula: C33H50N2O6
• Molecular Weight: 570.77 g/mol
• Exact Mass: 570.37
• IUPAC Name: (3S)-3-[[2-[(Z)-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-[(4S)-2,2-dimethyloxan-4-yl]propanoic acid
• SMILES: CC(=O)[C@H]1CC[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@]12C
• InChI: InChI=1S/C33H50N2O6/c1-20(36)25-8-9-26-24-7-6-22-16-23(10-13-32(22,4)27(24)11-14-33(25,26)5)35-41-19-29(37)34-28(17-30(38)39)21-12-15-40-31(2,3)18-21/h16,21,24-28H,6-15,17-19H2,1-5H3,(H,34,37)(H,38,39)/b35-23-/t21-,24-,25+,26-,27-,28-,32-,33+/m0/s1
• InChIKey: DUFLDRKJKWPJLH-FQJALDNJSA-N
• XLogP: 5.69
• TPSA: 114.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.77
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
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-[[2-[(Z)-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-[(4S)-2,2-dimethyloxan-4-yl]propanoic acid?

The IUPAC name of (3S)-3-[[2-[(Z)-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-[(4S)-2,2-dimethyloxan-4-yl]propanoic acid (CID 99570628) is (3S)-3-[[2-[(Z)-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-[(4S)-2,2-dimethyloxan-4-yl]propanoic acid.

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

The canonical SMILES for (3S)-3-[[2-[(Z)-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-[(4S)-2,2-dimethyloxan-4-yl]propanoic acid is CC(=O)[C@H]1CC[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@]12C.

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

The InChIKey is DUFLDRKJKWPJLH-FQJALDNJSA-N. The full InChI is InChI=1S/C33H50N2O6/c1-20(36)25-8-9-26-24-7-6-22-16-23(10-13-32(22,4)27(24)11-14-33(25,26)5)35-41-19-29(37)34-28(17-30(38)39)21-12-15-40-31(2,3)18-21/h16,21,24-28H,6-15,17-19H2,1-5H3,(H,34,37)(H,38,39)/b35-23-/t21-,24-,25+,26-,27-,28-,32-,33+/m0/s1.

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

(3S)-3-[[2-[(Z)-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-[(4S)-2,2-dimethyloxan-4-yl]propanoic acid has a molecular weight of 570.77 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-[(Z)-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-[(4S)-2,2-dimethyloxan-4-yl]propanoic acid is sourced from PubChem (CID 99570628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).