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

• ChemBase ID: 210836
• Molecular Formular: C31H50O2
• Molecular Mass: 454.7275
• Monoisotopic Mass: 454.38108084
• 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)/C=C/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)/C=C/C
• InChI: InChI=1S/C31H50O2/c1-5-7-8-9-10-11-13-23-15-17-27-26-16-14-24-22-25(33-29(32)12-6-2)18-20-31(24,4)28(26)19-21-30(23,27)3/h6,12,14,23,25-28H,5,7-11,13,15-22H2,1-4H3/b12-6+/t23-,25-,26-,27-,28-,30+,31-/m0/s1
• InChIKey: YYWAAMFXRSFWRH-TYPRLTKDSA-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 (2E)-but-2-enoate
• 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 (2E)-but-2-enoate

Database IDs

• PubChem SID: 164266746
• PubChem CID: 16403512

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 9.245375
• LogD (pH = 7.4): 9.245375
• Log P: 9.245375
• Molar Refractivity: 140.194 cm^3
• Polarizability: 55.23524 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds