(1S,2S,5R,7R,9R,10R,11S,14R,15S)-14-acetyl-5-(acetyloxy)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-9-yl 2-(4-iodophenyl)acetate

• ChemBase ID: 210100
• Molecular Formular: C31H41IO6
• Molecular Mass: 636.55811
• Monoisotopic Mass: 636.19478703
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4([C@@H](C[C@H]3OC(=O)Cc3ccc(I)cc3)C[C@H](OC(=O)C)CC4)C)CC2)CC[C@@]1(C(=O)C)O)C
• Canonical SMILES: CC(=O)O[C@@H]1CC[C@]2([C@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)OC(=O)Cc1ccc(cc1)I)C
• InChI: InChI=1S/C31H41IO6/c1-18(33)31(36)14-11-25-28-24(10-13-30(25,31)4)29(3)12-9-23(37-19(2)34)16-21(29)17-26(28)38-27(35)15-20-5-7-22(32)8-6-20/h5-8,21,23-26,28,36H,9-17H2,1-4H3/t21-,23-,24+,25+,26-,28-,29+,30+,31+/m1/s1
• InChIKey: RDEFJHHSORNCMD-JYIXAWCMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5R,7R,9R,10R,11S,14R,15S)-14-acetyl-5-(acetyloxy)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-9-yl 2-(4-iodophenyl)acetate
• IUPAC Traditional name: (1S,2S,5R,7R,9R,10R,11S,14R,15S)-14-acetyl-5-(acetyloxy)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-9-yl 2-(4-iodophenyl)acetate

Database IDs

• PubChem SID: 164266010
• PubChem CID: 16403120

CALCULATED PROPERTIES

• Acid pKa: 12.699515
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.576283
• LogD (pH = 7.4): 5.576281
• Log P: 5.576283
• Molar Refractivity: 152.2866 cm^3
• Polarizability: 60.755817 Å^3
• Polar Surface Area: 89.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds