methyl 4-[(2R,15R)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]pentanoate

• ChemBase ID: 190252
• Molecular Formular: C25H38O3
• Molecular Mass: 386.56742
• Monoisotopic Mass: 386.28209508
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC(=O)CC4)CC3)C)CC2)CCC1C(CCC(=O)OC)C)C
• Canonical SMILES: COC(=O)CCC(C1CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C)C
• InChI: InChI=1S/C25H38O3/c1-16(5-10-23(27)28-4)20-8-9-21-19-7-6-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h15-16,19-22H,5-14H2,1-4H3/t16?,19?,20?,21?,22?,24-,25+/m0/s1
• InChIKey: WDIPFMUQXPGENA-GMQIHNGNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(2R,15R)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]pentanoate
• IUPAC Traditional name: methyl 4-[(2R,15R)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]pentanoate

Database IDs

• PubChem SID: 164246162
• PubChem CID: 16397473

CALCULATED PROPERTIES

• Acid pKa: 19.087826
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.329631
• LogD (pH = 7.4): 5.329631
• Log P: 5.329631
• Molar Refractivity: 112.249 cm^3
• Polarizability: 44.455315 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