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

• ChemBase ID: 305753
• Molecular Formular: C36H60O8
• Molecular Mass: 620.8568
• Monoisotopic Mass: 620.42881888
• 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)[C@@H]([C@@H](C(C1)(C)C)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)O)C)C)C)(CO)C)O
• Canonical SMILES: OC[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC([C@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)(C)C)C)C)C
• InChI: InChI=1S/C36H60O8/c1-19-25(39)26(40)27(41)30(43-19)44-29-28(42)32(4)15-16-35(7)20(21(32)17-31(29,2)3)9-10-23-33(5)13-12-24(38)34(6,18-37)22(33)11-14-36(23,35)8/h9,19,21-30,37-42H,10-18H2,1-8H3/t19-,21-,22+,23+,24-,25-,26+,27+,28+,29-,30-,32+,33-,34+,35+,36+/m0/s1
• InChIKey: SEBPBWRHNOATKL-VJZNDNFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4R,5R,6S)-2-{[(3R,4S,4aR,6aS,6bR,8aR,9S,10S,12aR,12bR,14bS)-4,10-dihydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-3-yl]oxy}-6-methyloxane-3,4,5-triol
• IUPAC Traditional name: (2S,3R,4R,5R,6S)-2-{[(3R,4S,4aR,6aS,6bR,8aR,9S,10S,12aR,12bR,14bS)-4,10-dihydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-3-yl]oxy}-6-methyloxane-3,4,5-triol
• Synonyms: BBP02344

CALCULATED PROPERTIES

• Acid pKa: 12.208354
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): 3.2486367
• LogD (pH = 7.4): 3.24863
• Log P: 3.2486367
• Molar Refractivity: 167.2746 cm^3
• Polarizability: 67.54584 Å^3
• Polar Surface Area: 139.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder