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

• ChemBase ID: 210620
• Molecular Formular: C33H56O2
• Molecular Mass: 484.79654
• Monoisotopic Mass: 484.42803103
• 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)CCCCC)CC2)C
• Canonical SMILES: CCCCCCCC[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)CCCCC
• InChI: InChI=1S/C33H56O2/c1-5-7-9-10-11-13-14-25-17-19-29-28-18-16-26-24-27(35-31(34)15-12-8-6-2)20-22-33(26,4)30(28)21-23-32(25,29)3/h16,25,27-30H,5-15,17-24H2,1-4H3/t25-,27-,28-,29-,30-,32+,33-/m0/s1
• InChIKey: QLNPHOFFQQFVKE-XISGTKFRSA-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 hexanoate
• 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 hexanoate

Database IDs

• PubChem SID: 164266530
• PubChem CID: 16403397

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 9.903356
• LogD (pH = 7.4): 9.903356
• Log P: 9.903356
• Molar Refractivity: 148.3027 cm^3
• Polarizability: 59.16269 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds