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

• ChemBase ID: 304607
• Molecular Formular: C42H66O14
• Molecular Mass: 794.96504
• Monoisotopic Mass: 794.44525679
• SMILES: C1[C@@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@](CC2)(C(=O)O)CC[C@H]([C@@H]1C)C)C(=O)O)C)C)(C)C)O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)C
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@@H](C)O[C@H]([C@@H]([C@H]2O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@]2(CC[C@@]2([C@H]3[C@@H](C)[C@H](C)CC2)C(=O)O)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C42H66O14/c1-19-10-15-41(36(49)50)16-17-42(37(51)52)22(27(41)20(19)2)8-9-25-39(6)13-12-26(38(4,5)24(39)11-14-40(25,42)7)55-34-32(48)30(46)33(21(3)53-34)56-35-31(47)29(45)28(44)23(18-43)54-35/h8,19-21,23-35,43-48H,9-18H2,1-7H3,(H,49,50)(H,51,52)/t19-,20+,21-,23-,24+,25-,26+,27+,28-,29+,30-,31-,32-,33+,34+,35+,39+,40-,41+,42-/m1/s1
• InChIKey: IIIOQVDDEWZCEQ-WJMBNSPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,4aS,6aR,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1,2,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a,6a-dicarboxylic acid
• IUPAC Traditional name: (1S,2R,4aS,6aR,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid
• Synonyms: Rubelloside B

Database IDs

• CAS Number: 167875-39-0

CALCULATED PROPERTIES

• Acid pKa: 4.191275
• H Acceptors: 14
• H Donor: 8
• LogD (pH = 5.5): 1.2251941
• LogD (pH = 7.4): -2.3040273
• Log P: 3.2787366
• Molar Refractivity: 198.6981 cm^3
• Polarizability: 80.45581 Å^3
• Polar Surface Area: 232.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder