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

• ChemBase ID: 183997
• Molecular Formular: C44H78O3
• Molecular Mass: 655.08832
• Monoisotopic Mass: 654.59509636
• SMILES: [C@@]12(C(=CCC3C1CC[C@]1(C3CCC1CCCCCCCC)C)C[C@@H](OC(=O)OCCCCCCCCCCCCCCCC)CC2)C
• Canonical SMILES: CCCCCCCCCCCCCCCCOC(=O)O[C@H]1CC[C@]2(C(=CCC3C2CC[C@]2(C3CCC2CCCCCCCC)C)C1)C
• InChI: InChI=1S/C44H78O3/c1-5-7-9-11-13-14-15-16-17-18-19-20-22-24-34-46-42(45)47-38-30-32-44(4)37(35-38)26-28-39-40-29-27-36(25-23-21-12-10-8-6-2)43(40,3)33-31-41(39)44/h26,36,38-41H,5-25,27-35H2,1-4H3/t36?,38-,39?,40?,41?,43+,44-/m0/s1
• InChIKey: VYQZKFDYFAVOLO-UBFRPXTOSA-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 hexadecyl carbonate
• 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 hexadecyl carbonate

Database IDs

• PubChem SID: 164239907
• PubChem CID: 16395859

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 15.147128
• LogD (pH = 7.4): 15.147128
• Log P: 15.147128
• Molar Refractivity: 200.582 cm^3
• Polarizability: 80.12909 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 25
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds