(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-13-(acetyloxy)-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-2-yl 2-methylpropanoate

• ChemBase编号: 203438
• 分子式: C41H51NO13
• 平均质量: 765.84254
• 单一同位素质量: 765.3360407
• SMILES: c12c3c4c(c(c1O[C@@](C2=O)(O/C=C/[C@@H]([C@H]([C@H]([C@H]([C@H]([C@@H]([C@H]([C@H](/C=C/C=C(\C(=O)NC(=CC3=O)C4=O)/C)C)O)C)O)C)OC(=O)C)C)OC)C)C)OC(=O)C(C)C
• Canonical SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2C(=O)C=C(C(=O)c2c(c3C)OC(=O)C(C)C)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@@H]([C@@H]([C@@H]([C@@H]1C)OC(=O)C)C)O)C)O)C)/C
• InChI: InChI=1S/C41H51NO13/c1-18(2)40(50)54-36-24(8)37-31-29-27(44)17-26(34(47)30(29)36)42-39(49)20(4)14-12-13-19(3)32(45)22(6)33(46)23(7)35(53-25(9)43)21(5)28(51-11)15-16-52-41(10,55-37)38(31)48/h12-19,21-23,28,32-33,35,45-46H,1-11H3,(H,42,49)/b13-12+,16-15+,20-14-/t19-,21+,22+,23-,28-,32-,33-,35+,41-/m0/s1
• InChIKey: KJXZNSAFVKNDJQ-JSZNUZQESA-N

名称和登记号

名称

• IUPAC标准名: (7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-13-(acetyloxy)-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^4,^7.0^5,^2^8]triaconta-1,3,5(28),9,19,21,25-heptaen-2-yl 2-methylpropanoate
• IUPAC传统名: (7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-13-(acetyloxy)-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^4,^7.0^5,^2^8]triaconta-1,3,5(28),9,19,21,25-heptaen-2-yl 2-methylpropanoate

登记号

• PubChem SID: 164259348
• PubChem CID: 16400742

理论计算性质

• Acid pKa: 10.849505
• 质子受体: 11
• 质子供体: 3
• LogD (pH = 5.5): 3.892714
• LogD (pH = 7.4): 3.8925657
• Log P: 3.892716
• 摩尔折射率: 204.07 cm^3
• 极化性: 77.85965 Å^3
• 极化表面积: 201.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds