[(3aR,5R,6R,7S,7aR)-6,7-bis(acetyloxy)-2-methyl-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidin]-18-eneoxy]-hexahydro-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate

• ChemBase编号: 207097
• 分子式: C41H61NO11
• 平均质量: 743.92314
• 单一同位素质量: 743.42446178
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)C[C@H](OC3(O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)OC(=O)C)OC(=O)C)O3)C)CC4)C)CC2)C[C@H]2[C@@H]1[C@@H]([C@@]1(O2)NC[C@@H](CC1)C)C)C
• Canonical SMILES: C[C@@H]1CC[C@@]2(NC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@H](C3)OC1(C)O[C@@H]2[C@H](O1)[C@@H](OC(=O)C)[C@@H]([C@H](O2)COC(=O)C)OC(=O)C)C
• InChI: InChI=1S/C41H61NO11/c1-21-11-16-41(42-19-21)22(2)33-31(51-41)18-30-28-10-9-26-17-27(12-14-38(26,6)29(28)13-15-39(30,33)7)50-40(8)52-36-35(48-25(5)45)34(47-24(4)44)32(20-46-23(3)43)49-37(36)53-40/h9,21-22,27-37,42H,10-20H2,1-8H3/t21-,22+,27-,28-,29+,30+,31+,32-,33+,34-,35+,36-,37-,38+,39+,40?,41-/m1/s1
• InChIKey: VWHSOFRIXBVORT-WYAZZHJSSA-N

名称和登记号

名称

• IUPAC标准名: [(3aR,5R,6R,7S,7aR)-6,7-bis(acetyloxy)-2-methyl-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosane-6,2'-piperidin]-18-eneoxy]-hexahydro-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
• IUPAC传统名: [(3aR,5R,6R,7S,7aR)-6,7-bis(acetyloxy)-2-methyl-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosane-6,2'-piperidin]-18-eneoxy]-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate

登记号

• PubChem SID: 164263007
• PubChem CID: 16401766

理论计算性质

• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): 2.3724208
• LogD (pH = 7.4): 3.4389358
• Log P: 5.5505385
• 摩尔折射率: 190.7292 cm^3
• 极化性: 77.547615 Å^3
• 极化表面积: 137.08 Å^2
• 可自由旋转的化学键: 9
• 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