(2R,10R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl 3-phenylpropanoate

• ChemBase ID: 199024
• Molecular Formular: C28H36O3
• Molecular Mass: 420.58364
• Monoisotopic Mass: 420.26644501
• SMILES: [C@@]12(C(=CC(=O)CC2)CC[C@@H]2C1CC[C@]1(C2CCC1OC(=O)CCc1ccccc1)C)C
• Canonical SMILES: O=C(OC1CCC2[C@]1(C)CCC1[C@H]2CCC2=CC(=O)CC[C@]12C)CCc1ccccc1
• InChI: InChI=1S/C28H36O3/c1-27-16-14-21(29)18-20(27)9-10-22-23-11-12-25(28(23,2)17-15-24(22)27)31-26(30)13-8-19-6-4-3-5-7-19/h3-7,18,22-25H,8-17H2,1-2H3/t22-,23?,24?,25?,27-,28-/m0/s1
• InChIKey: HHSXYDOROIURIP-ZOFSTATGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254934
• PubChem CID: 16399313

CALCULATED PROPERTIES

• Acid pKa: 19.086855
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.0854573
• LogD (pH = 7.4): 6.0854573
• Log P: 6.0854573
• Molar Refractivity: 122.9042 cm^3
• Polarizability: 48.533092 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds