(2S,5R,7S,10S,11S,13R,14R,15S)-14-acetyl-14-hydroxy-2,13,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadec-1(17)-en-5-yl 3-iodobenzoate

• ChemBase ID: 210210
• Molecular Formular: C29H37IO4
• Molecular Mass: 576.50615
• Monoisotopic Mass: 576.17365766
• SMILES: [C@@]12([C@H]([C@H]3C(=CC2)[C@@]2([C@H](C[C@H](OC(=O)c4cc(I)ccc4)CC2)CC3)C)C[C@H]([C@@]1(C(=O)C)O)C)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]1C[C@H]([C@]2(O)C(=O)C)C)C)C
• InChI: InChI=1S/C29H37IO4/c1-17-14-25-23-9-8-20-16-22(34-26(32)19-6-5-7-21(30)15-19)10-12-27(20,3)24(23)11-13-28(25,4)29(17,33)18(2)31/h5-7,11,15,17,20,22-23,25,33H,8-10,12-14,16H2,1-4H3/t17-,20+,22-,23-,25+,27+,28+,29+/m1/s1
• InChIKey: RHCMOQFYLNZMFY-PZICHCGBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,5R,7S,10S,11S,13R,14R,15S)-14-acetyl-14-hydroxy-2,13,15-trimethyltetracyclo[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,13R,14R,15S)-14-acetyl-14-hydroxy-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-1(17)-en-5-yl 3-iodobenzoate

Database IDs

• PubChem SID: 164266120
• PubChem CID: 13940963

CALCULATED PROPERTIES

• Acid pKa: 12.54554
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.6231503
• LogD (pH = 7.4): 6.6231475
• Log P: 6.6231503
• Molar Refractivity: 142.8128 cm^3
• Polarizability: 55.963055 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds