(3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4R,5S,6S)-6-{[(2R,3S,4R,5S,6R)-6-{[(2R,3S,4S,5R)-3,4-dihydroxy-5-[(1'R,2R,3'S,4'R,5R,7'S,8'R,9'S,13'S,15'R,16'R,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosane]-3',15'-dioloxy]oxolan-2-yl]methoxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 206698
• Molecular Formular: C56H92O29
• Molecular Mass: 1229.31228
• Monoisotopic Mass: 1228.57242692
• SMILES: [C@@]12(C([C@H]3C([C@]4(C[C@H]([C@H](O[C@H]5[C@H]([C@@H]([C@H](O5)CO[C@H]5[C@H]([C@H]([C@H](O[C@H]6[C@H]([C@H]([C@H](O[C@H]7[C@@H]([C@H]([C@H](OC8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)[C@H](O7)CO)O)O)[C@H](O6)CO)O)O)[C@H](O5)CO)O)O)O)O)C[C@@H]4CC3)O)C)CC2)[C@@H]([C@H]2[C@@H]1[C@@H]([C@@]1(O2)OC[C@@H](CC1)C)C)O)C
• Canonical SMILES: OC[C@H]1O[C@@H](OC[C@H]2O[C@H]([C@H]([C@@H]2O)O)O[C@@H]2C[C@@H]3CC[C@@H]4C([C@]3(C[C@H]2O)C)CC[C@]2(C4[C@H](O)[C@H]3[C@@H]2[C@@H]([C@]2(O3)CC[C@H](CO2)C)C)C)[C@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)OC1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
• InChI: InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-48(85-56)35(64)32-22-6-5-21-11-25(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-40(69)34(63)30(81-50)18-74-49-42(71)37(66)45(27(14-58)78-49)83-52-44(73)39(68)47(29(16-60)80-52)84-53-43(72)38(67)46(28(15-59)79-53)82-51-41(70)36(65)33(62)26(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19-,20+,21+,22-,23?,24-,25-,26-,27-,28-,29-,30-,31+,32?,33-,34-,35+,36+,37-,38-,39-,40+,41-,42+,43-,44+,45-,46-,47-,48-,49-,50-,51?,52+,53+,54-,55+,56-/m1/s1
• InChIKey: CUJYYVNWNPLKFR-SEKFKFPQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4R,5S,6S)-6-{[(2R,3S,4R,5S,6R)-6-{[(2R,3S,4S,5R)-3,4-dihydroxy-5-[(1'R,2R,3'S,4'R,5R,7'S,8'R,9'S,13'S,15'R,16'R,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosane]-3',15'-dioloxy]oxolan-2-yl]methoxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4R,5S,6S)-6-{[(2R,3S,4R,5S,6R)-6-{[(2R,3S,4S,5R)-3,4-dihydroxy-5-[(1'R,2R,3'S,4'R,5R,7'S,8'R,9'S,13'S,15'R,16'R,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosane]-3',15'-dioloxy]oxolan-2-yl]methoxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Database IDs

• PubChem SID: 164262608
• PubChem CID: 16401663

CALCULATED PROPERTIES

• Acid pKa: 11.613172
• H Acceptors: 29
• H Donor: 17
• LogD (pH = 5.5): -4.962812
• LogD (pH = 7.4): -4.962838
• Log P: -4.962812
• Molar Refractivity: 278.1659 cm^3
• Polarizability: 115.55539 Å^3
• Polar Surface Area: 454.67 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds