(1S,2R,10R,11S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl 3-[(1-ethoxy-3-hydroxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]propanoate

• ChemBase ID: 210607
• Molecular Formular: C34H45NO7
• Molecular Mass: 579.7236
• Monoisotopic Mass: 579.31960279
• SMILES: [C@@]12(C(=CC(=O)CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CCC1OC(=O)CCC(=O)NC(C(=O)OCC)C(c1ccccc1)O)C)C
• Canonical SMILES: CCOC(=O)C(C(c1ccccc1)O)NC(=O)CCC(=O)OC1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C34H45NO7/c1-4-41-32(40)30(31(39)21-8-6-5-7-9-21)35-28(37)14-15-29(38)42-27-13-12-25-24-11-10-22-20-23(36)16-18-33(22,2)26(24)17-19-34(25,27)3/h5-9,20,24-27,30-31,39H,4,10-19H2,1-3H3,(H,35,37)/t24-,25-,26-,27?,30?,31?,33-,34-/m0/s1
• InChIKey: ZFMANMRQOQBFKO-YBFSGENWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10R,11S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl 3-[(1-ethoxy-3-hydroxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]propanoate
• IUPAC Traditional name: (1S,2R,10R,11S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl 3-[(1-ethoxy-3-hydroxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]propanoate

Database IDs

• PubChem SID: 164266517
• PubChem CID: 16403388

CALCULATED PROPERTIES

• Acid pKa: 11.992788
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.3349247
• LogD (pH = 7.4): 4.3349147
• Log P: 4.3349247
• Molar Refractivity: 157.1162 cm^3
• Polarizability: 62.18301 Å^3
• Polar Surface Area: 119.0 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds