[(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-6-[(1'S,2'R,6'R,8'R,9'S)-dispiro[cyclohexane-1,4'-[3,5,7,10,12]pentaoxatricyclo[7.3.0.02,6]dodecane-11',1''-cyclohexane]-8'-ylmethoxy]-5-acetamidooxan-2-yl]methyl acetate

• ChemBase ID: 190376
• Molecular Formular: C32H47NO14
• Molecular Mass: 669.71388
• Monoisotopic Mass: 669.29965519
• SMILES: [C@@H]12[C@@H]3[C@H]([C@H](O[C@@H]1OC1(O2)CCCCC1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)OC1(O3)CCCCC1
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](OC[C@H]2O[C@@H]3OC4(O[C@@H]3[C@@H]3[C@H]2OC2(O3)CCCCC2)CCCCC4)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C32H47NO14/c1-17(34)33-23-26(41-20(4)37)24(40-19(3)36)21(15-38-18(2)35)42-29(23)39-16-22-25-27(45-31(44-25)11-7-5-8-12-31)28-30(43-22)47-32(46-28)13-9-6-10-14-32/h21-30H,5-16H2,1-4H3,(H,33,34)/t21-,22-,23-,24-,25+,26-,27+,28-,29-,30-/m1/s1
• InChIKey: KQPACFUEGAAHNG-YHJAPOPMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-6-[(1'S,2'R,6'R,8'R,9'S)-dispiro[cyclohexane-1,4'-[3,5,7,10,12]pentaoxatricyclo[7.3.0.0^2,^6]dodecane-11',1''-cyclohexane]-8'-ylmethoxy]-5-acetamidooxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-6-[(1'S,2'R,6'R,8'R,9'S)-dispiro[cyclohexane-1,4'-[3,5,7,10,12]pentaoxatricyclo[7.3.0.0^2,^6]dodecane-11',1''-cyclohexane]-8'-ylmethoxy]-5-acetamidooxan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164246286
• PubChem CID: 16397514

CALCULATED PROPERTIES

• Acid pKa: 12.02454
• H Acceptors: 11
• H Donor: 1
• LogD (pH = 5.5): 2.2459931
• LogD (pH = 7.4): 2.2459843
• Log P: 2.2459934
• Molar Refractivity: 154.7793 cm^3
• Polarizability: 64.00414 Å^3
• Polar Surface Area: 172.61 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds