(2S,3R,4S,5S,6R)-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'R,2R,4'S,7'S,8'R,9'S,13'S,16'R,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosane]oxy]oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase编号: 181753
• 分子式: C39H64O13
• 平均质量: 740.91766
• 单一同位素质量: 740.43469211
• SMILES: [C@@]12(C([C@H]3C([C@@]4([C@H](C[C@H](O[C@H]5[C@@H]([C@H]([C@@H](O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)[C@H](O5)CO)O)O)CC4)CC3)C)CC2)C[C@H]2[C@@H]1[C@@H]([C@@]1(O2)OCC(CC1)C)C)C
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@@H]2CC[C@]3([C@H](C2)CC[C@@H]2C3CC[C@]3(C2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CCC(CO3)C)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
• InChI: InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-35-33(46)31(44)34(27(16-41)50-35)51-36-32(45)30(43)29(42)26(15-40)49-36/h18-36,40-46H,5-17H2,1-4H3/t18?,19-,20-,21+,22+,23?,24?,25-,26+,27+,28-,29+,30-,31+,32+,33+,34-,35+,36-,37-,38-,39+/m0/s1
• InChIKey: GUSVHVVOABZHAH-VLOPGLJLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4S,5S,6R)-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'R,2R,4'S,7'S,8'R,9'S,13'S,16'R,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosane]oxy]oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC传统名: (2S,3R,4S,5S,6R)-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'R,2R,4'S,7'S,8'R,9'S,13'S,16'R,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosane]oxy]oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

登记号

• PubChem SID: 164237663
• PubChem CID: 16395272

理论计算性质

• Acid pKa: 11.939755
• 质子受体: 13
• 质子供体: 7
• LogD (pH = 5.5): 1.7912135
• LogD (pH = 7.4): 1.7912011
• Log P: 1.7912136
• 摩尔折射率: 184.2425 cm^3
• 极化性: 75.40349 Å^3
• 极化表面积: 196.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Genuine Natural Compounds