(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R)-4,5-dihydroxy-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: 207200
• 分子式: C38H60O12
• 平均质量: 708.8758
• 单一同位素质量: 708.40847736
• SMILES: [C@@]12(C([C@H]3C([C@@]4(C(=CC3)C[C@@H](C[C@H]4O[C@H]3[C@H](O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C)O)O)O)[C@H]([C@@H](CO3)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: O[C@@H]1C[C@@H](O[C@@H]2OC[C@H]([C@@H]([C@H]2O[C@@H]2O[C@H](C)[C@H]([C@@H]([C@H]2O)O)O)O)O)[C@]2(C(=CC[C@@H]3C2CC[C@]2(C3C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CC[C@H](CO2)C)C)C1)C
• InChI: InChI=1S/C38H60O12/c1-17-8-11-38(46-15-17)18(2)28-26(50-38)14-24-22-7-6-20-12-21(39)13-27(37(20,5)23(22)9-10-36(24,28)4)48-35-33(30(42)25(40)16-45-35)49-34-32(44)31(43)29(41)19(3)47-34/h6,17-19,21-35,39-44H,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-/m1/s1
• InChIKey: SKHJNNFXCKTDBG-CVHYRMORSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R)-4,5-dihydroxy-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,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R)-4,5-dihydroxy-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: 164263110
• PubChem CID: 16401792

理论计算性质

• Acid pKa: 12.12655
• 质子受体: 12
• 质子供体: 6
• LogD (pH = 5.5): 1.7592739
• LogD (pH = 7.4): 1.7592659
• Log P: 1.759274
• 摩尔折射率: 179.0582 cm^3
• 极化性: 72.6624 Å^3
• 极化表面积: 176.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Genuine Natural Compounds