(2R,5S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl hexadecanoate

• ChemBase ID: 183591
• Molecular Formular: C43H76O2
• Molecular Mass: 625.06234
• Monoisotopic Mass: 624.58453167
• SMILES: [C@@]12(C(=CCC3C1CC[C@]1(C3CCC1CCCCCCCC)C)C[C@@H](OC(=O)CCCCCCCCCCCCCCC)CC2)C
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C(=CCC3C2CC[C@]2(C3CCC2CCCCCCCC)C)C1)C
• InChI: InChI=1S/C43H76O2/c1-5-7-9-11-13-14-15-16-17-18-19-21-23-25-41(44)45-37-30-32-43(4)36(34-37)26-28-38-39-29-27-35(24-22-20-12-10-8-6-2)42(39,3)33-31-40(38)43/h26,35,37-40H,5-25,27-34H2,1-4H3/t35?,37-,38?,39?,40?,42+,43-/m0/s1
• InChIKey: ZOSAJRGYHUHNNK-CYTDMNKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl hexadecanoate
• IUPAC Traditional name: (2R,5S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl hexadecanoate

Database IDs

• PubChem SID: 164239501
• PubChem CID: 16395742

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 14.349042
• LogD (pH = 7.4): 14.349042
• Log P: 14.349042
• Molar Refractivity: 194.3127 cm^3
• Polarizability: 77.62363 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 23
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds