N-[(2R,3R,4R,5S,6R)-2-[(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]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

• ChemBase ID: 190186
• Molecular Formular: C26H41NO11
• Molecular Mass: 543.60384
• Monoisotopic Mass: 543.26796114
• 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)CO)O)O)NC(=O)C)OC1(O3)CCCCC1
• Canonical SMILES: 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]1O)O)NC(=O)C
• InChI: InChI=1S/C26H41NO11/c1-14(29)27-17-19(31)18(30)15(12-28)33-23(17)32-13-16-20-21(36-25(35-20)8-4-2-5-9-25)22-24(34-16)38-26(37-22)10-6-3-7-11-26/h15-24,28,30-31H,2-13H2,1H3,(H,27,29)/t15-,16-,17-,18-,19-,20+,21+,22-,23-,24-/m1/s1
• InChIKey: QRRJQJHAZAJIJP-UEUOEQLVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R,4R,5S,6R)-2-[(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]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• IUPAC Traditional name: N-[(2R,3R,4R,5S,6R)-2-[(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]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

Database IDs

• PubChem SID: 164246096
• PubChem CID: 16397451

CALCULATED PROPERTIES

• Acid pKa: 11.986379
• H Acceptors: 11
• H Donor: 4
• LogD (pH = 5.5): 0.92261684
• LogD (pH = 7.4): 0.92260706
• Log P: 0.9226172
• Molar Refractivity: 127.3248 cm^3
• Polarizability: 52.433556 Å^3
• Polar Surface Area: 154.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds