(2S,5R,7S,10S,11S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.02,7.011,15]heptadec-1(17)-en-5-yl 3-iodobenzoate

• ChemBase ID: 208226
• Molecular Formular: C26H31IO3
• Molecular Mass: 518.42701
• Monoisotopic Mass: 518.13179285
• SMILES: C12=CC[C@]3([C@H]([C@@H]2CC[C@@H]2[C@@]1(CC[C@@H](OC(=O)c1cc(I)ccc1)C2)C)CCC3=O)C
• Canonical SMILES: Ic1cccc(c1)C(=O)O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1C2=CC[C@]2([C@H]1CCC2=O)C)C
• InChI: InChI=1S/C26H31IO3/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/h3-5,11,14,17,19-21H,6-10,12-13,15H2,1-2H3/t17-,19+,20-,21-,25-,26-/m0/s1
• InChIKey: MYHSEBYRFQDMAH-AMWZCMOTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,5R,7S,10S,11S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-1(17)-en-5-yl 3-iodobenzoate
• IUPAC Traditional name: (2S,5R,7S,10S,11S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-1(17)-en-5-yl 3-iodobenzoate

Database IDs

• PubChem SID: 164264136
• PubChem CID: 14135656

CALCULATED PROPERTIES

• Acid pKa: 19.863407
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.785949
• LogD (pH = 7.4): 6.785949
• Log P: 6.785949
• Molar Refractivity: 127.8434 cm^3
• Polarizability: 49.81051 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds