2-{[(1S,3R,9S,12S,14S,16R)-14-hydroxy-15-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-9-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase编号: 212591
• 分子式: C41H68O14
• 平均质量: 784.97022
• 单一同位素质量: 784.46090686
• SMILES: [C@@]123[C@]4(C2)C([C@H](CC1[C@]1([C@@](C(C2(O[C@H](C(O)(C)C)CC2)C)[C@H](C1)O)(CC3)C)C)OC1C(C(C(C(O1)CO)O)O)O)C(C(OC1C(C(C(CO1)O)O)O)CC4)(C)C
• Canonical SMILES: OCC1OC(O[C@H]2CC3[C@]4([C@@]5(C2C(C)(C)C(CC5)OC2OCC(C(C2O)O)O)C4)CC[C@]2([C@@]3(C)C[C@@H](C2C2(C)CC[C@H](O2)C(O)(C)C)O)C)C(C(C1O)O)O
• InChI: InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20?,21-,22?,23?,24?,25-,26?,27?,28?,29?,30?,31?,32?,33?,34?,37+,38-,39?,40-,41+/m0/s1
• InChIKey: QMNWISYXSJWHRY-LLWWWBGMSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1S,3R,9S,12S,14S,16R)-14-hydroxy-15-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0^1,^3.0^3,^8.0^1^2,^1^6]octadecan-9-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC传统名: 2-{[(1S,3R,9S,12S,14S,16R)-14-hydroxy-15-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0^1,^3.0^3,^8.0^1^2,^1^6]octadecan-9-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

登记号

• PubChem SID: 164268501
• PubChem CID: 16404548

理论计算性质

• Acid pKa: 11.925284
• 质子受体: 14
• 质子供体: 9
• LogD (pH = 5.5): -0.3115432
• LogD (pH = 7.4): -0.31155598
• Log P: -0.31154302
• 摩尔折射率: 194.5801 cm^3
• 极化性: 79.65742 Å^3
• 极化表面积: 228.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Genuine Natural Compounds