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

• ChemBase ID: 210040
• Molecular Formular: C33H43NO6
• Molecular Mass: 549.69762
• Monoisotopic Mass: 549.3090381
• SMILES: [C@@]12(C(=CC(=O)CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@@H]1OC(=O)CCC(=O)NC(C(=O)OC)Cc1ccccc1)C)C
• Canonical SMILES: COC(=O)C(Cc1ccccc1)NC(=O)CCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C33H43NO6/c1-32-17-15-23(35)20-22(32)9-10-24-25-11-12-28(33(25,2)18-16-26(24)32)40-30(37)14-13-29(36)34-27(31(38)39-3)19-21-7-5-4-6-8-21/h4-8,20,24-28H,9-19H2,1-3H3,(H,34,36)/t24-,25-,26-,27?,28-,32-,33-/m0/s1
• InChIKey: OSBLCQUEJHTRHA-MOCULPKLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265950
• PubChem CID: 16403083

CALCULATED PROPERTIES

• Acid pKa: 12.387595
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.897113
• LogD (pH = 7.4): 4.897109
• Log P: 4.897113
• Molar Refractivity: 151.1601 cm^3
• Polarizability: 59.714 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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