(1S,2R,5S,10S,11S,14S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl 4-chlorobutanoate

• ChemBase ID: 210667
• Molecular Formular: C31H51ClO2
• Molecular Mass: 491.18844
• Monoisotopic Mass: 490.35775855
• 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)CCCCl)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)CCCCl
• InChI: InChI=1S/C31H51ClO2/c1-4-5-6-7-8-9-11-23-14-16-27-26-15-13-24-22-25(34-29(33)12-10-21-32)17-19-31(24,3)28(26)18-20-30(23,27)2/h13,23,25-28H,4-12,14-22H2,1-3H3/t23-,25-,26-,27-,28-,30+,31-/m0/s1
• InChIKey: GDOXPOQXTZCSGF-JPBOBPJZSA-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 4-chlorobutanoate
• 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 4-chlorobutanoate

Database IDs

• PubChem SID: 164266577
• PubChem CID: 16403426

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.932132
• LogD (pH = 7.4): 8.932132
• Log P: 8.932132
• Molar Refractivity: 144.0804 cm^3
• Polarizability: 57.254585 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds