[(1S,2S,5R,6S,7S,8S,9R,10S,11R,15R)-10-(acetyloxy)-6,7,9,15-tetrahydroxy-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-6-yl]methyl acetate

• ChemBase编号: 306051
• 分子式: C24H36O9
• 平均质量: 468.53724
• 单一同位素质量: 468.23593273
• SMILES: C1CC([C@@H]2[C@@]3([C@@H]1O)[C@H]1[C@]4([C@@]([C@H]2OC(=O)C)(O)OC3)[C@@H]([C@@]([C@@H](CC1)C4)(O)COC(=O)C)O)(C)C
• Canonical SMILES: CC(=O)OC[C@@]1(O)[C@H]2CC[C@@H]3[C@]([C@@H]1O)(C2)[C@@]1(O)OC[C@@]23[C@H](O)CCC([C@H]2[C@@H]1OC(=O)C)(C)C
• InChI: InChI=1S/C24H36O9/c1-12(25)31-11-23(29)14-5-6-15-21-10-32-24(30,22(15,9-14)19(23)28)18(33-13(2)26)17(21)20(3,4)8-7-16(21)27/h14-19,27-30H,5-11H2,1-4H3/t14?,15-,16+,17+,18-,19-,21+,22-,23+,24-/m0/s1
• InChIKey: CMGWGNNIXJOCTA-BRLZMVBESA-N

名称和登记号

名称

• IUPAC标准名: [(1S,2S,5R,6S,7S,8S,9R,10S,11R,15R)-10-(acetyloxy)-6,7,9,15-tetrahydroxy-12,12-dimethyl-17-oxapentacyclo[7.6.2.1^5,^8.0^1,^1^1.0^2,^8]octadecan-6-yl]methyl acetate
• IUPAC传统名: [(1S,2S,5R,6S,7S,8S,9R,10S,11R,15R)-10-(acetyloxy)-6,7,9,15-tetrahydroxy-12,12-dimethyl-17-oxapentacyclo[7.6.2.1^5,^8.0^1,^1^1.0^2,^8]octadecan-6-yl]methyl acetate
• 别名: Maoyerabdosin

登记号

• CAS号: 90468-72-7

理论计算性质

• Acid pKa: 10.663967
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -0.20240515
• LogD (pH = 7.4): -0.20263837
• Log P: -0.20240217
• 摩尔折射率: 112.6526 cm^3
• 极化性: 46.16579 Å^3
• 极化表面积: 142.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder