(2R,5S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl 2,4,6-tribromophenyl carbonate

• ChemBase ID: 224204
• Molecular Formular: C34H47Br3O3
• Molecular Mass: 743.44718
• Monoisotopic Mass: 740.10753136
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)C[C@@H](OC(=O)Oc3c(cc(cc3Br)Br)Br)CC4)C)CC2)CC[C@@H]1[C@@H](CCCC(C)C)C)C
• Canonical SMILES: CC(CCC[C@H]([C@H]1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)Oc1c(Br)cc(cc1Br)Br)C)C
• InChI: InChI=1S/C34H47Br3O3/c1-20(2)7-6-8-21(3)26-11-12-27-25-10-9-22-17-24(13-15-33(22,4)28(25)14-16-34(26,27)5)39-32(38)40-31-29(36)18-23(35)19-30(31)37/h9,18-21,24-28H,6-8,10-17H2,1-5H3/t21-,24+,25?,26-,27?,28?,33+,34-/m1/s1
• InChIKey: IXJLLFHKEXZIQZ-MTOFDYJXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 2,4,6-tribromophenyl carbonate
• IUPAC Traditional name: (2R,5S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 2,4,6-tribromophenyl carbonate

Database IDs

• PubChem SID: 164280114
• PubChem CID: 51052189

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 12.137522
• LogD (pH = 7.4): 12.137522
• Log P: 12.137522
• Molar Refractivity: 174.0376 cm^3
• Polarizability: 68.46677 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds