(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-carboxylic acid hydrate

• ChemBase ID: 183650
• Molecular Formular: C42H70O14
• Molecular Mass: 798.9968
• Monoisotopic Mass: 798.47655692
• 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)(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)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/C42H68O13.H2O/c1-37(2)14-16-42(36(50)51)17-15-40(6)21(22(42)18-37)8-9-26-39(5)12-11-27(38(3,4)25(39)10-13-41(26,40)7)54-34-32(49)30(47)33(24(20-44)53-34)55-35-31(48)29(46)28(45)23(19-43)52-35;/h8,22-35,43-49H,9-20H2,1-7H3,(H,50,51);1H2/t22-,23+,24+,25?,26?,27+,28-,29-,30+,31+,32+,33+,34-,35-,39-,40+,41+,42-;/m0./s1
• InChIKey: JXZPWZKGNRBFET-XWULTKDZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (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-carboxylic acid hydrate
• IUPAC Traditional name: (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-carboxylic acid hydrate

Database IDs

• PubChem SID: 164239560
• PubChem CID: 52993322

CALCULATED PROPERTIES

• Acid pKa: 4.7442594
• H Acceptors: 13
• H Donor: 8
• LogD (pH = 5.5): 2.2279317
• LogD (pH = 7.4): 0.45096526
• Log P: 3.053162
• Molar Refractivity: 198.4511 cm^3
• Polarizability: 80.50655 Å^3
• Polar Surface Area: 215.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: H2O
• Classification: Genuine Natural Compounds