(2S,3R,4S,5R)-3-(acetyloxy)-5-hydroxy-2-{[(1S,3R,6S,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-yl]oxy}oxan-4-yl acetate

• ChemBase编号: 205665
• 分子式: C44H70O15
• 平均质量: 839.0176
• 单一同位素质量: 838.47147154
• SMILES: [C@@]123[C@]4(C2)C([C@H](C[C@H]1[C@]1([C@@]([C@@H]([C@@]2(O[C@H](C(O)(C)C)CC2)C)[C@H](C1)O)(CC3)C)C)O[C@@H]1[C@H]([C@@H]([C@H](CO1)O)O)O)C([C@@H](O[C@H]1[C@@H]([C@@H](OC(=O)C)[C@@H](CO1)O)OC(=O)C)CC4)(C)C
• Canonical SMILES: CC(=O)O[C@H]1[C@@H](OC[C@H]([C@@H]1OC(=O)C)O)O[C@H]1CC[C@]23C(C1(C)C)[C@@H](O[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)O)C[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)C[C@@H]([C@@H]2[C@@]1(C)CC[C@H](O1)C(O)(C)C)O)C
• InChI: InChI=1S/C44H70O15/c1-21(45)55-32-25(49)19-54-37(33(32)56-22(2)46)58-28-11-13-44-20-43(44)15-14-40(7)34(42(9)12-10-29(59-42)39(5,6)52)23(47)17-41(40,8)27(43)16-26(35(44)38(28,3)4)57-36-31(51)30(50)24(48)18-53-36/h23-37,47-52H,10-20H2,1-9H3/t23-,24-,25+,26-,27-,28-,29-,30+,31-,32-,33+,34-,35?,36+,37-,40+,41-,42+,43-,44+/m0/s1
• InChIKey: TZHGYWCJIXHMJK-YPXBOVTNSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4S,5R)-3-(acetyloxy)-5-hydroxy-2-{[(1S,3R,6S,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0^1,^3.0^3,^8.0^1^2,^1^6]octadecan-6-yl]oxy}oxan-4-yl acetate
• IUPAC传统名: (2S,3R,4S,5R)-3-(acetyloxy)-5-hydroxy-2-{[(1S,3R,6S,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0^1,^3.0^3,^8.0^1^2,^1^6]octadecan-6-yl]oxy}oxan-4-yl acetate

登记号

• PubChem SID: 164261575
• PubChem CID: 16401425

理论计算性质

• LogD (pH = 5.5): 1.2010427
• LogD (pH = 7.4): 1.201036
• Log P: 1.2010428
• 摩尔折射率: 206.9206 cm^3
• 极化性: 84.86905 Å^3
• 极化表面积: 220.13 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false
• Acid pKa: 12.205197
• 质子受体: 13
• 质子供体: 6

分子性质

产品相关信息

• 分类: Rare Genuine Natural Compounds