(1S,2R,5R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl 3-iodobenzoate

• ChemBase ID: 209794
• Molecular Formular: C28H35IO3
• Molecular Mass: 546.48017
• Monoisotopic Mass: 546.16309298
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)C[C@H](OC(=O)c3cc(I)ccc3)CC4)C)CC2)CC[C@@H]1C(=O)C)C
• Canonical SMILES: CC(=O)[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)c1cccc(c1)I
• InChI: InChI=1S/C28H35IO3/c1-17(30)23-9-10-24-22-8-7-19-16-21(32-26(31)18-5-4-6-20(29)15-18)11-13-27(19,2)25(22)12-14-28(23,24)3/h4-7,15,21-25H,8-14,16H2,1-3H3/t21-,22+,23-,24+,25+,27+,28-/m1/s1
• InChIKey: ZQIAUMJMNRWQQO-LOZGSCJYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 3-iodobenzoate
• IUPAC Traditional name: (1S,2R,5R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 3-iodobenzoate

Database IDs

• PubChem SID: 164265704
• PubChem CID: 16402959

CALCULATED PROPERTIES

• Acid pKa: 19.403038
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.005603
• LogD (pH = 7.4): 7.005603
• Log P: 7.005603
• Molar Refractivity: 136.9412 cm^3
• Polarizability: 53.47249 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds