(1R,4R,5R,10S,13R,17R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl 2,2,3,3-tetramethylcyclopropane-1-carboxylate

• ChemBase编号: 202511
• 分子式: C38H62O3
• 平均质量: 566.89708
• 单一同位素质量: 566.46989584
• SMILES: C1(C(C1C(=O)O[C@@H]1C(C2[C@@](C3[C@]([C@]4([C@@H](C5C6OC[C@]5(CC4)CCC6(C)C)CC3)C)(CC2)C)(CC1)C)(C)C)(C)C)(C)C
• Canonical SMILES: O=C(C1C(C1(C)C)(C)C)O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]1(C2CC[C@H]2[C@@]1(C)CC[C@@]13C2C(OC1)C(C)(C)CC3)C)C
• InChI: InChI=1S/C38H62O3/c1-31(2)18-20-38-21-19-36(10)23(27(38)29(31)40-22-38)12-13-25-35(9)16-15-26(32(3,4)24(35)14-17-37(25,36)11)41-30(39)28-33(5,6)34(28,7)8/h23-29H,12-22H2,1-11H3/t23-,24?,25?,26+,27?,29?,35+,36-,37-,38-/m1/s1
• InChIKey: NUQBXZRONQSPTM-DHIWCHFVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4R,5R,10S,13R,17R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.0^1,^1^8.0^4,^1^7.0^5,^1^4.0^8,^1^3]tetracosan-10-yl 2,2,3,3-tetramethylcyclopropane-1-carboxylate
• IUPAC传统名: (1R,4R,5R,10S,13R,17R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.0^1,^1^8.0^4,^1^7.0^5,^1^4.0^8,^1^3]tetracosan-10-yl 2,2,3,3-tetramethylcyclopropane-1-carboxylate

登记号

• PubChem SID: 164258421
• PubChem CID: 16400198

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 8.9318495
• LogD (pH = 7.4): 8.9318495
• Log P: 8.9318495
• 摩尔折射率: 165.3585 cm^3
• 极化性: 67.08796 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds