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

• ChemBase ID: 183986
• Molecular Formular: C33H55BrO2
• Molecular Mass: 563.6926
• Monoisotopic Mass: 562.338543
• SMILES: [C@@]12(C(=CCC3C1CC[C@]1(C3CCC1CCCCCCCC)C)C[C@@H](OC(=O)C(Br)CCCC)CC2)C
• Canonical SMILES: CCCCCCCCC1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)C(CCCC)Br
• InChI: InChI=1S/C33H55BrO2/c1-5-7-9-10-11-12-13-24-16-18-28-27-17-15-25-23-26(36-31(35)30(34)14-8-6-2)19-21-33(25,4)29(27)20-22-32(24,28)3/h15,24,26-30H,5-14,16-23H2,1-4H3/t24?,26-,27?,28?,29?,30?,32+,33-/m0/s1
• InChIKey: FZJXXSXLNFVUGM-SHMZCRCISA-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 2-bromohexanoate
• 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 2-bromohexanoate

Database IDs

• PubChem SID: 164239896
• PubChem CID: 16395853

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 10.572376
• LogD (pH = 7.4): 10.572376
• Log P: 10.572376
• Molar Refractivity: 155.8294 cm^3
• Polarizability: 61.672005 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds