(2S,5R,7S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl 3-iodobenzoate

• ChemBase ID: 201717
• Molecular Formular: C26H33IO3
• Molecular Mass: 520.44289
• Monoisotopic Mass: 520.14744292
• SMILES: [C@]12(C3C(C4[C@@](C(=O)CC4)(CC3)C)CC[C@H]1C[C@H](OC(=O)c1cc(I)ccc1)CC2)C
• Canonical SMILES: Ic1cccc(c1)C(=O)O[C@@H]1CC[C@]2([C@H](C1)CCC1C2CC[C@]2(C1CCC2=O)C)C
• InChI: InChI=1S/C26H33IO3/c1-25-12-10-19(30-24(29)16-4-3-5-18(27)14-16)15-17(25)6-7-20-21-8-9-23(28)26(21,2)13-11-22(20)25/h3-5,14,17,19-22H,6-13,15H2,1-2H3/t17-,19+,20?,21?,22?,25-,26-/m0/s1
• InChIKey: DNENTRDNKLNGCK-PCEACXHLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,5R,7S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl 3-iodobenzoate
• IUPAC Traditional name: (2S,5R,7S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl 3-iodobenzoate

Database IDs

• PubChem SID: 164257627
• PubChem CID: 16399912

CALCULATED PROPERTIES

• Acid pKa: 19.96172
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.191529
• LogD (pH = 7.4): 7.191529
• Log P: 7.191529
• Molar Refractivity: 126.9934 cm^3
• Polarizability: 50.05873 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds