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

• ChemBase ID: 201233
• Molecular Formular: C32H41NO6
• Molecular Mass: 535.67104
• Monoisotopic Mass: 535.29338804
• SMILES: [C@@]12(C(=CC(=O)CC2)CCC2C1CC[C@]1(C2CCC1OC(=O)CCC(=O)NC(C(=O)OC)c1ccccc1)C)C
• Canonical SMILES: COC(=O)C(c1ccccc1)NC(=O)CCC(=O)OC1CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C32H41NO6/c1-31-17-15-22(34)19-21(31)9-10-23-24-11-12-26(32(24,2)18-16-25(23)31)39-28(36)14-13-27(35)33-29(30(37)38-3)20-7-5-4-6-8-20/h4-8,19,23-26,29H,9-18H2,1-3H3,(H,33,35)/t23?,24?,25?,26?,29?,31-,32-/m0/s1
• InChIKey: WFZXXMUJJKQVLZ-YAHVOVBYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257143
• PubChem CID: 16399808

CALCULATED PROPERTIES

• Acid pKa: 12.033203
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.6084514
• LogD (pH = 7.4): 4.608443
• Log P: 4.608452
• Molar Refractivity: 146.4051 cm^3
• Polarizability: 57.871258 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds