(2R,3S,4R,5R,6S)-2-({2-[(1R,3S,4S,5S,7R,9S,12R,14S,17R,18R,19R,21R)-5-hydroxy-3,8,8,17,19-pentamethyl-9-{[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase编号: 215413
• 分子式: C41H66O14
• 平均质量: 782.95434
• 单一同位素质量: 782.44525679
• SMILES: [C@]123[C@@]4(C2)[C@H]([C@]2([C@@]([C@@H]5[C@]6(OC([C@@H](O6)C[C@H]5C)C(O[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O)(C)C)C2)(CC4)C)C)[C@H](C[C@H]1C([C@@H](OC1[C@@H]([C@H]([C@@H](CO1)O)O)O)CC3)(C)C)O
• Canonical SMILES: OC[C@@H]1O[C@H](OC(C2O[C@]34O[C@H]2C[C@H]([C@@H]4[C@@]2([C@](C3)(C)[C@@H]3[C@@H](O)C[C@@H]4[C@@]5([C@@]3(CC2)C5)CC[C@@H](C4(C)C)OC2OC[C@H]([C@@H]([C@H]2O)O)O)C)C)(C)C)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C41H66O14/c1-18-12-21-32(36(4,5)55-34-29(49)27(47)26(46)22(14-42)51-34)54-41(53-21)16-38(7)31-19(43)13-23-35(2,3)24(52-33-28(48)25(45)20(44)15-50-33)8-9-39(23)17-40(31,39)11-10-37(38,6)30(18)41/h18-34,42-49H,8-17H2,1-7H3/t18-,19+,20-,21-,22+,23+,24+,25+,26+,27-,28-,29+,30-,31+,32?,33?,34-,37-,38+,39-,40+,41-/m1/s1
• InChIKey: KTINGOVWVPSKNN-HIDYXGQJSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,4R,5R,6S)-2-({2-[(1R,3S,4S,5S,7R,9S,12R,14S,17R,18R,19R,21R)-5-hydroxy-3,8,8,17,19-pentamethyl-9-{[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-23,24-dioxaheptacyclo[19.2.1.0^1,^1^8.0^3,^1^7.0^4,^1^4.0^7,^1^2.0^1^2,^1^4]tetracosan-22-yl]propan-2-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC传统名: (2R,3S,4R,5R,6S)-2-({2-[(1R,3S,4S,5S,7R,9S,12R,14S,17R,18R,19R,21R)-5-hydroxy-3,8,8,17,19-pentamethyl-9-{[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-23,24-dioxaheptacyclo[19.2.1.0^1,^1^8.0^3,^1^7.0^4,^1^4.0^7,^1^2.0^1^2,^1^4]tetracosan-22-yl]propan-2-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

登记号

• PubChem SID: 164271323
• PubChem CID: 16406008

理论计算性质

• Acid pKa: 11.926755
• 质子受体: 14
• 质子供体: 8
• LogD (pH = 5.5): 0.59412426
• LogD (pH = 7.4): 0.59411204
• Log P: 0.5941249
• 摩尔折射率: 192.4041 cm^3
• 极化性: 79.01457 Å^3
• 极化表面积: 217.22 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