(2R,3S,4S,5R,6S)-5-{[(2R,3S,4R,5S)-5-(1,2-dihydroxyethyl)-4-hydroxy-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl (4aS,6aS,6bR,10S,12aR)-10-{[(2R,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-5-(1,2-dihydroxyethyl)-4-hydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxolan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-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: 217214
• Molecular Formular: C65H108O32
• Molecular Mass: 1401.53382
• Monoisotopic Mass: 1400.6823713
• 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](O3)C(O)CO)O)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)[C@@H](O1)C)O)O)C)C)C1[C@@](C(=O)O[C@@H]3[C@H]([C@@H]([C@@H](O[C@@H]4[C@H]([C@@H]([C@@H](O4)C(O)CO)O)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)[C@@H](O3)CO)O)O)(CC2)CCC(C1)(C)C)C.O
• Canonical SMILES: OC[C@@H]1O[C@H](OC(=O)[C@@]23CCC(CC3C3=CCC4[C@@]([C@@]3(CC2)C)(C)CCC2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2O[C@@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)C(CO)O)(C)C)[C@H]([C@@H]([C@H]1O[C@H]1O[C@H]([C@H]([C@@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)O)C(CO)O)O)O.O
• InChI: InChI=1S/C65H106O31.H2O/c1-25-47(90-57-51(45(82)48(91-57)28(70)20-66)94-53-41(78)36(73)30(72)24-85-53)39(76)43(80)54(86-25)89-35-12-13-62(6)33(61(35,4)5)11-14-64(8)34(62)10-9-26-27-19-60(2,3)15-17-65(27,18-16-63(26,64)7)59(84)96-56-44(81)40(77)50(32(23-69)88-56)93-58-52(46(83)49(92-58)29(71)21-67)95-55-42(79)38(75)37(74)31(22-68)87-55;/h9,25,27-58,66-83H,10-24H2,1-8H3;1H2/t25-,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+,57+,58+,62-,63+,64+,65-;/m0./s1
• InChIKey: NBAVHZVJLPLVCV-NREUINPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4S,5R,6S)-5-{[(2R,3S,4R,5S)-5-(1,2-dihydroxyethyl)-4-hydroxy-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl (4aS,6aS,6bR,10S,12aR)-10-{[(2R,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-5-(1,2-dihydroxyethyl)-4-hydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxolan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-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: (2R,3S,4S,5R,6S)-5-{[(2R,3S,4R,5S)-5-(1,2-dihydroxyethyl)-4-hydroxy-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl (4aS,6aS,6bR,10S,12aR)-10-{[(2R,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-5-(1,2-dihydroxyethyl)-4-hydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxolan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-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: 164273124
• PubChem CID: 52994238

CALCULATED PROPERTIES

• Acid pKa: 11.668488
• H Acceptors: 30
• H Donor: 18
• LogD (pH = 5.5): -2.8501682
• LogD (pH = 7.4): -2.8501914
• Log P: -2.850168
• Molar Refractivity: 320.616 cm^3
• Polarizability: 132.508 Å^3
• Polar Surface Area: 491.97 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: H2O
• Classification: Genuine Natural Compounds