(2R,3R,4S,5S,6R)-2-{[(1R,4aS,5R,8aS)-5-[(3Z)-5-hydroxy-3-(hydroxymethyl)pent-3-en-1-yl]-1,4a-dimethyl-6-methylidene-decahydronaphthalen-1-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase编号: 306102
• 分子式: C26H44O8
• 平均质量: 484.62276
• 单一同位素质量: 484.30361837
• SMILES: C1C[C@]([C@@H]2[C@@](C1)([C@@H](C(=C)CC2)CC/C(=C/CO)/CO)C)(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C
• Canonical SMILES: OC/C=C(/CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CCC[C@@]2(C)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)\CO
• InChI: InChI=1S/C26H44O8/c1-16-5-8-20-25(2,15-33-24-23(32)22(31)21(30)19(14-29)34-24)10-4-11-26(20,3)18(16)7-6-17(13-28)9-12-27/h9,18-24,27-32H,1,4-8,10-15H2,2-3H3/b17-9-/t18-,19-,20-,21-,22+,23-,24-,25+,26+/m1/s1
• InChIKey: RHEKLYSVSMYNQX-NNAYNVENSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4S,5S,6R)-2-{[(1R,4aS,5R,8aS)-5-[(3Z)-5-hydroxy-3-(hydroxymethyl)pent-3-en-1-yl]-1,4a-dimethyl-6-methylidene-decahydronaphthalen-1-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC传统名: (2R,3R,4S,5S,6R)-2-{[(1R,4aS,5R,8aS)-5-[(3Z)-5-hydroxy-3-(hydroxymethyl)pent-3-en-1-yl]-1,4a-dimethyl-6-methylidene-hexahydro-2H-naphthalen-1-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• 别名: ent-Labda-8(17),13Z-diene- 15,16,19-triol 19-O-glucoside

登记号

• CAS号: 1245636-01-4

理论计算性质

• Acid pKa: 12.21029
• 质子受体: 8
• 质子供体: 6
• LogD (pH = 5.5): 0.82693243
• LogD (pH = 7.4): 0.82692575
• Log P: 0.8269325
• 摩尔折射率: 128.0165 cm^3
• 极化性: 51.10336 Å^3
• 极化表面积: 139.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder