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

• ChemBase ID: 119246
• Molecular Formular: C56H92O27
• Molecular Mass: 1197.31348
• Monoisotopic Mass: 1196.58259768
• SMILES: [C@@]12(C([C@H]3C([C@@]4([C@H](C[C@@H](OC5C(C(C(OC6C(C(OC7C(C(C(CO7)O)O)O)C(C(O6)CO)O)OC6C(C(OC7C(C(C(C(O7)CO)O)O)O)C(C(O6)CO)O)O)C(O5)CO)O)O)CC4)CC3)C)CC2)C[C@H]2[C@@H]1[C@@H]([C@@]1(O2)OCC(CC1)C)C)C
• Canonical SMILES: OCC1OC(O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2C3CC[C@]3(C2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CCC(CO3)C)C)C)C(C(C1OC1OC(CO)C(C(C1OC1OC(CO)C(C(C1O)OC1OC(CO)C(C(C1O)O)O)O)OC1OCC(C(C1O)O)O)O)O)O
• InChI: InChI=1S/C56H92O27/c1-21-7-12-56(73-19-21)22(2)34-29(83-56)14-27-25-6-5-23-13-24(8-10-54(23,3)26(25)9-11-55(27,34)4)74-50-43(70)40(67)45(33(18-60)78-50)79-53-48(47(38(65)32(17-59)77-53)81-49-41(68)35(62)28(61)20-72-49)82-52-44(71)46(37(64)31(16-58)76-52)80-51-42(69)39(66)36(63)30(15-57)75-51/h21-53,57-71H,5-20H2,1-4H3/t21?,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+/m0/s1
• InChIKey: QERHBVOJJKVACB-DPPRRWMUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'R,2R,4'S,7'S,8'R,9'S,13'S,16'S,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]oxy]oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: 2-({2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'R,2R,4'S,7'S,8'R,9'S,13'S,16'S,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]oxy]oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: (2S,3R,4S,5S,6R)-2-(((2S,3R,4R,5S,6R)-2-(((2S,3R,4S,5R,6R)-2-(((2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(((2aS,2'R,4S,5'R,6aS,8aS,8bR,9S,11aS,12bR)-5',6a,8a,9-tetramethyldocosahydrospiro[nap htho[2',1':4,5]indeno[2,1-b]furan-10,2'-pyran]-4-yl)oxy )tetrahydro-2H-pyran-3-yl)oxy)-5-hydroxy-6-(hydroxymethyl)-4-(((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-3-yl)oxy)-3,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyr an-4-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5 -triol

Database IDs

• PubChem SID: 162108050
• PubChem CID: 16394503

CALCULATED PROPERTIES

• Acid pKa: 11.67625
• H Acceptors: 27
• H Donor: 15
• LogD (pH = 5.5): -2.8909585
• LogD (pH = 7.4): -2.8909814
• Log P: -2.8909583
• Molar Refractivity: 275.5199 cm^3
• Polarizability: 114.17689 Å^3
• Polar Surface Area: 414.21 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false