(1R,4R,5R,13R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione

• ChemBase编号: 204283
• 分子式: C30H46O3
• 平均质量: 454.68444
• 单一同位素质量: 454.34469533
• SMILES: [C@@]12([C@]3(C([C@@]4(C(C(C(=O)CC4)(C)C)CC3)C)CC[C@@H]1[C@@H]1[C@@]3(C(=O)O[C@H]1C(CC3)(C)C)CC2)C)C
• Canonical SMILES: O=C1CC[C@]2(C(C1(C)C)CC[C@@]1(C2CC[C@H]2[C@@]1(C)CC[C@]13[C@@H]2[C@@H](OC3=O)C(C)(C)CC1)C)C
• InChI: InChI=1S/C30H46O3/c1-25(2)14-16-30-17-15-28(6)18(22(30)23(25)33-24(30)32)8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-29(20,28)7/h18-20,22-23H,8-17H2,1-7H3/t18-,19?,20?,22+,23-,27+,28-,29-,30+/m1/s1
• InChIKey: NJVHLJAPSJFFSB-DMCMNLSXSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4R,5R,13R,17R,18R,19R)-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]tetracosane-10,23-dione
• IUPAC传统名: (1R,4R,5R,13R,17R,18R,19R)-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]tetracosane-10,23-dione

登记号

• PubChem SID: 164260193
• PubChem CID: 16401099

理论计算性质

• Acid pKa: 19.96217
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 7.0755544
• LogD (pH = 7.4): 7.0755544
• Log P: 7.0755544
• 摩尔折射率: 129.8985 cm^3
• 极化性: 52.44833 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Genuine Natural Compounds