2-[(4R,8S,9S,13R)-16-(acetyloxy)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-8-yl]-2-oxoethyl acetate

• ChemBase编号: 185733
• 分子式: C28H40O7
• 平均质量: 488.613
• 单一同位素质量: 488.27740362
• SMILES: [C@@]12([C@@]3(C(C4C([C@@]5(C(=CC4)CC(OC(=O)C)CC5)C)CC3)C[C@H]1OC(O2)(C)C)C)C(=O)COC(=O)C
• Canonical SMILES: CC(=O)OCC(=O)[C@@]12OC(O[C@@H]1CC1[C@]2(C)CCC2C1CC=C1[C@]2(C)CCC(C1)OC(=O)C)(C)C
• InChI: InChI=1S/C28H40O7/c1-16(29)32-15-23(31)28-24(34-25(3,4)35-28)14-22-20-8-7-18-13-19(33-17(2)30)9-11-26(18,5)21(20)10-12-27(22,28)6/h7,19-22,24H,8-15H2,1-6H3/t19?,20?,21?,22?,24-,26+,27+,28-/m1/s1
• InChIKey: YJFXDKLHILLZEN-VZGNWWSBSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164241643
• PubChem CID: 16396374

理论计算性质

• Acid pKa: 15.457642
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.526457
• LogD (pH = 7.4): 3.526457
• Log P: 3.526457
• 摩尔折射率: 128.7304 cm^3
• 极化性: 51.445347 Å^3
• 极化表面积: 88.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds