[(2R,3R,4S,5R,6R)-4-(acetyloxy)-6-[(2R,7'S,9'S,13'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosan]-18'-eneoxy]-5-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-3-{[(2S,3R,4R,5S)-3,4,5-tris(acetyloxy)oxan-2-yl]oxy}oxan-2-yl]methyl acetate

• ChemBase编号: 180946
• 分子式: C62H88O26
• 平均质量: 1249.34652
• 单一同位素质量: 1248.55638294
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)CC(O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)O[C@H]3[C@@H]([C@@H]([C@@H](OC(=O)C)CO3)OC(=O)C)OC(=O)C)OC(=O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)CC4)C)CC2)CC2C1[C@@H]([C@@]1(O2)OCC(CC1)C)C)C
• Canonical SMILES: CC1CC[C@@]2(OC1)OC1C([C@@H]2C)[C@@]2(C(C1)C1CC=C3[C@](C1CC2)(C)CCC(C3)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)O[C@@H]1OC[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)C
• InChI: InChI=1S/C62H88O26/c1-28-16-21-62(75-24-28)29(2)48-44(88-62)23-43-41-15-14-39-22-40(17-19-60(39,12)42(41)18-20-61(43,48)13)83-58-56(87-59-55(82-38(11)71)52(79-35(8)68)49(77-33(6)66)46(85-59)25-72-30(3)63)53(80-36(9)69)50(47(84-58)26-73-31(4)64)86-57-54(81-37(10)70)51(78-34(7)67)45(27-74-57)76-32(5)65/h14,28-29,40-59H,15-27H2,1-13H3/t28?,29-,40?,41?,42?,43?,44?,45-,46+,47+,48?,49+,50+,51+,52-,53-,54+,55+,56+,57-,58+,59-,60-,61-,62+/m0/s1
• InChIKey: BWHZPGDZTFVUJN-ASSRSWMFSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4S,5R,6R)-4-(acetyloxy)-6-[(2R,7'S,9'S,13'R)-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'-eneoxy]-5-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-3-{[(2S,3R,4R,5S)-3,4,5-tris(acetyloxy)oxan-2-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3R,4S,5R,6R)-4-(acetyloxy)-6-[(2R,7'S,9'S,13'R)-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'-eneoxy]-5-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-3-{[(2S,3R,4R,5S)-3,4,5-tris(acetyloxy)oxan-2-yl]oxy}oxan-2-yl]methyl acetate

登记号

• PubChem SID: 164236856
• PubChem CID: 16395091

理论计算性质

• 质子受体: 17
• 质子供体: 0
• LogD (pH = 5.5): 4.215262
• LogD (pH = 7.4): 4.215262
• Log P: 4.215262
• 摩尔折射率: 293.9068 cm^3
• 极化性: 121.0965 Å^3
• 极化表面积: 310.54 Å^2
• 可自由旋转的化学键: 26
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds