(2R,6'R,11'R,13'R,15'S,16'R,23'R,27'R)-27'-hydroxy-23'-[(1S)-1-hydroxyethyl]-9',15'-dimethyl-4',12',17',24'-tetraoxaspiro[oxirane-2,14'-pentacyclo[21.3.1.113,16.06,11.06,15]octacosane]-1',9',19',21'-tetraene-3',18'-dione

• ChemBase编号: 129388
• 分子式: C29H36O9
• 平均质量: 528.59074
• 单一同位素质量: 528.23593273
• SMILES: C[C@H](O)[C@@]12/C=C\C=C/C(=O)O[C@@H]3C[C@H]4O[C@@H]5C=C(C)CC[C@]5(COC(=O)/C=C(/CCO1)\[C@H]2O)[C@]3(C)[C@]14CO1
• Canonical SMILES: O=C1/C=C\C=C/[C@@]2(OCC/C(=C/C(=O)OC[C@]34[C@]5([C@H](O1)C[C@H]([C@]15OC1)O[C@@H]4C=C(CC3)C)C)/[C@H]2O)[C@@H](O)C
• InChI: InChI=1S/C29H36O9/c1-17-7-10-27-15-34-24(32)13-19-8-11-35-28(18(2)30,25(19)33)9-5-4-6-23(31)38-20-14-22(37-21(27)12-17)29(16-36-29)26(20,27)3/h4-6,9,12-13,18,20-22,25,30,33H,7-8,10-11,14-16H2,1-3H3/t18-,20+,21+,22+,25+,26+,27+,28+,29+/m0/s1
• InChIKey: MUACSCLQRGEGOE-XUEPVHIBSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6'R,11'R,13'R,15'S,16'R,23'R,27'R)-27'-hydroxy-23'-[(1S)-1-hydroxyethyl]-9',15'-dimethyl-4',12',17',24'-tetraoxaspiro[oxirane-2,14'-pentacyclo[21.3.1.1^1^3,^1^6.0^6,^1^1.0^6,^1^5]octacosane]-1',9',19',21'-tetraene-3',18'-dione
• IUPAC传统名: (2R,6'R,11'R,13'R,15'S,16'R,23'R,27'R)-27'-hydroxy-23'-[(1S)-1-hydroxyethyl]-9',15'-dimethyl-4',12',17',24'-tetraoxaspiro[oxirane-2,14'-pentacyclo[21.3.1.1^1^3,^1^6.0^6,^1^1.0^6,^1^5]octacosane]-1',9',19',21'-tetraene-3',18'-dione
• 别名: Satratoxin-H

登记号

• CAS号: 53126-64-0
• PubChem SID: 162223682
• PubChem CID: 57461348; 6438478
• Chemspider ID: 16736977
• 维基百科标题: Satratoxin-H

理论计算性质

• Acid pKa: 13.173219
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.7966961
• LogD (pH = 7.4): 1.7966954
• Log P: 1.7966962
• 摩尔折射率: 137.7867 cm^3
• 极化性: 53.739697 Å^3
• 极化表面积: 124.05 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false