(1S,2R,5S,10S,11S,14S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl 3-chlorobutanoate

• ChemBase ID: 209065
• 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)CC(Cl)C)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)CC(Cl)C
• InChI: InChI=1S/C31H51ClO2/c1-5-6-7-8-9-10-11-23-13-15-27-26-14-12-24-21-25(34-29(33)20-22(2)32)16-18-31(24,4)28(26)17-19-30(23,27)3/h12,22-23,25-28H,5-11,13-21H2,1-4H3/t22?,23-,25-,26-,27-,28-,30+,31-/m0/s1
• InChIKey: QGDQJFKTMDHPQG-RYCLKUJPSA-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 3-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 3-chlorobutanoate

Database IDs

• PubChem SID: 164264975
• PubChem CID: 16402583

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 9.060045
• LogD (pH = 7.4): 9.060045
• Log P: 9.060045
• Molar Refractivity: 143.7442 cm^3
• Polarizability: 57.255722 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds