(1S,2R,5S,10S,11S,14S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl octyl carbonate

• ChemBase ID: 208453
• Molecular Formular: C36H62O3
• Molecular Mass: 542.87568
• Monoisotopic Mass: 542.46989584
• SMILES: [C@@]12(C(=CC[C@@H]3[C@@H]1CC[C@]1([C@H]3CC[C@@H]1CCCCCCCC)C)C[C@@H](OC(=O)OCCCCCCCC)CC2)C
• Canonical SMILES: CCCCCCCCOC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2CCCCCCCC)C)C1)C
• InChI: InChI=1S/C36H62O3/c1-5-7-9-11-13-15-17-28-19-21-32-31-20-18-29-27-30(39-34(37)38-26-16-14-12-10-8-6-2)22-24-36(29,4)33(31)23-25-35(28,32)3/h18,28,30-33H,5-17,19-27H2,1-4H3/t28-,30-,31-,32-,33-,35+,36-/m0/s1
• InChIKey: ZCBZQADTEIZSAG-ITVWNSKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,10S,11S,14S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl octyl carbonate
• IUPAC Traditional name: (1S,2R,5S,10S,11S,14S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl octyl carbonate

Database IDs

• PubChem SID: 164264363
• PubChem CID: 16402256

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 11.590578
• LogD (pH = 7.4): 11.590578
• Log P: 11.590578
• Molar Refractivity: 163.774 cm^3
• Polarizability: 65.36507 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds