(2S,5R)-2-{[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1'S,2R,4'S,5R,7'S,8'R,9'S,13'R,14'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosan]-18'-en-16'-oloxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

• ChemBase编号: 204092
• 分子式: C39H62O13
• 平均质量: 738.90178
• 单一同位素质量: 738.41904204
• SMILES: [C@@]12(C([C@H]3C([C@@]4(C(=CC3)C[C@@H](C[C@H]4O[C@@H]3C(C([C@H](C(O3)CO)O)O)O[C@H]3C(C([C@H](C(O3)C)O)O)O)O)C)CC2)C[C@H]2[C@@H]1[C@@H]([C@@]1(O2)OC[C@@H](CC1)C)C)C
• Canonical SMILES: OCC1O[C@H](O[C@@H]2C[C@@H](O)CC3=CC[C@@H]4C([C@@]23C)CC[C@]2(C4C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CC[C@H](CO2)C)C)C(C([C@H]1O)O)O[C@@H]1OC(C)[C@@H](C(C1O)O)O
• InChI: InChI=1S/C39H62O13/c1-17-8-11-39(47-16-17)18(2)28-25(52-39)14-24-22-7-6-20-12-21(41)13-27(38(20,5)23(22)9-10-37(24,28)4)50-36-34(32(45)30(43)26(15-40)49-36)51-35-33(46)31(44)29(42)19(3)48-35/h6,17-19,21-36,40-46H,7-16H2,1-5H3/t17-,18+,19?,21+,22-,23?,24?,25+,26?,27-,28+,29+,30+,31?,32?,33?,34?,35+,36-,37+,38+,39-/m1/s1
• InChIKey: GHUUTEXYFBCKSM-NRHOEKMSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,5R)-2-{[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1'S,2R,4'S,5R,7'S,8'R,9'S,13'R,14'R,16'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]icosan]-18'-en-16'-oloxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
• IUPAC传统名: (2S,5R)-2-{[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1'S,2R,4'S,5R,7'S,8'R,9'S,13'R,14'R,16'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]icosan]-18'-en-16'-oloxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

登记号

• PubChem SID: 164260002
• PubChem CID: 16401051

理论计算性质

• Acid pKa: 12.09984
• 质子受体: 13
• 质子供体: 7
• LogD (pH = 5.5): 1.1289389
• LogD (pH = 7.4): 1.1289304
• Log P: 1.128939
• 摩尔折射率: 185.0207 cm^3
• 极化性: 75.15503 Å^3
• 极化表面积: 196.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Genuine Natural Compounds