(1S,2S,4S,7S,8R,9S,12S,13R,16R)-16-(acetyloxy)-7,9,13-trimethyl-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-7-yl acetate

• ChemBase编号: 208473
• 分子式: C26H36O6
• 平均质量: 444.56044
• 单一同位素质量: 444.25118887
• SMILES: [C@]12([C@H]3[C@@](C(=O)O[C@H]3C[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC1)C[C@H](OC(=O)C)CC3)C)CC2)(OC(=O)C)C)C
• Canonical SMILES: CC(=O)O[C@@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@](C)(OC(=O)C)C(=O)O3)C)C1)C
• InChI: InChI=1S/C26H36O6/c1-14(27)30-17-8-10-24(3)16(12-17)6-7-18-19(24)9-11-25(4)20(18)13-21-22(25)26(5,23(29)31-21)32-15(2)28/h6,17-22H,7-13H2,1-5H3/t17-,18-,19+,20+,21+,22+,24+,25+,26+/m1/s1
• InChIKey: CCMIOPBUEZFEFX-KKGBEMAESA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,4S,7S,8R,9S,12S,13R,16R)-16-(acetyloxy)-7,9,13-trimethyl-6-oxo-5-oxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icos-18-en-7-yl acetate
• IUPAC传统名: (1S,2S,4S,7S,8R,9S,12S,13R,16R)-16-(acetyloxy)-7,9,13-trimethyl-6-oxo-5-oxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icos-18-en-7-yl acetate

登记号

• PubChem SID: 164264383
• PubChem CID: 16402265

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2815483
• LogD (pH = 7.4): 3.2815483
• Log P: 3.2815483
• 摩尔折射率: 117.2907 cm^3
• 极化性: 47.057243 Å^3
• 极化表面积: 78.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds