[(2R,4aR,6aS,6bR,12aS)-4,10-bis(acetyloxy)-2,4a,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b-octadecahydropicen-2-yl]methyl acetate

• ChemBase编号: 191954
• 分子式: C36H54O6
• 平均质量: 582.81036
• 单一同位素质量: 582.39203945
• SMILES: C12=C3[C@]([C@]4(C([C@@]5(C(C(C(OC(=O)C)CC5)(C)C)CC4)C)C=C3)C)(CC[C@]1(C(OC(=O)C)C[C@@](C2)(COC(=O)C)C)C)C
• Canonical SMILES: CC(=O)OC[C@@]1(C)CC(OC(=O)C)[C@]2(C(=C3C=CC4[C@@]([C@@]3(CC2)C)(C)CCC2[C@]4(C)CCC(C2(C)C)OC(=O)C)C1)C
• InChI: InChI=1S/C36H54O6/c1-22(37)40-21-32(6)19-26-25-11-12-28-34(8)15-14-29(41-23(2)38)31(4,5)27(34)13-16-36(28,10)35(25,9)18-17-33(26,7)30(20-32)42-24(3)39/h11-12,27-30H,13-21H2,1-10H3/t27?,28?,29?,30?,32-,33-,34+,35-,36-/m1/s1
• InChIKey: UZZHVJKMMASYGM-NICGRGOMSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,4aR,6aS,6bR,12aS)-4,10-bis(acetyloxy)-2,4a,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b-octadecahydropicen-2-yl]methyl acetate
• IUPAC传统名: [(2R,4aR,6aS,6bR,12aS)-4,10-bis(acetyloxy)-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b-dodecahydropicen-2-yl]methyl acetate

登记号

• PubChem SID: 164247864
• PubChem CID: 16397767

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.8093553
• LogD (pH = 7.4): 5.8093553
• Log P: 5.8093553
• 摩尔折射率: 163.502 cm^3
• 极化性: 65.2003 Å^3
• 极化表面积: 78.9 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: Rare Derivatives of Natural Compounds