(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (4aS,6aS,6bR,10R,12aR,14bS)-10-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate hydrate

• ChemBase ID: 183788
• Molecular Formular: C48H80O19
• Molecular Mass: 961.1374
• Monoisotopic Mass: 960.52938034
• SMILES: [C@]12(C(=CCC3[C@]1(CCC1[C@@]3(CC[C@H](C1(C)C)O[C@H]1[C@@H]([C@H]([C@H](O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)[C@H](O1)CO)O)O)C)C)[C@H]1[C@@](C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)(CC2)CCC(C1)(C)C)C.O
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@@H]2CC[C@]3(C(C2(C)C)CC[C@@]2(C3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O.O
• InChI: InChI=1S/C48H78O18.H2O/c1-43(2)14-16-48(42(60)66-41-36(58)33(55)31(53)25(20-50)62-41)17-15-46(6)22(23(48)18-43)8-9-28-45(5)12-11-29(44(3,4)27(45)10-13-47(28,46)7)64-39-37(59)34(56)38(26(21-51)63-39)65-40-35(57)32(54)30(52)24(19-49)61-40;/h8,23-41,49-59H,9-21H2,1-7H3;1H2/t23-,24+,25+,26+,27?,28?,29+,30-,31+,32-,33-,34+,35+,36+,37+,38+,39-,40-,41-,45-,46+,47+,48-;/m0./s1
• InChIKey: LLMHZCLUFWDPGJ-IEEYODMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (4aS,6aS,6bR,10R,12aR,14bS)-10-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate hydrate
• IUPAC Traditional name: (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (4aS,6aS,6bR,10R,12aR,14bS)-10-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate hydrate

Database IDs

• PubChem SID: 164239698
• PubChem CID: 52993329

CALCULATED PROPERTIES

• Acid pKa: 11.750168
• H Acceptors: 17
• H Donor: 11
• LogD (pH = 5.5): 0.7850938
• LogD (pH = 7.4): 0.78507465
• Log P: 0.785094
• Molar Refractivity: 230.8823 cm^3
• Polarizability: 94.40567 Å^3
• Polar Surface Area: 294.98 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: H2O
• Classification: Genuine Natural Compounds