(9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(1E)-[(E)-2-(piperidin-1-ylmethylidene)hydrazin-1-ylidene]methyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl acetate

• ChemBase编号: 194219
• 分子式: C44H58N4O12
• 平均质量: 834.95092
• 单一同位素质量: 834.40512332
• SMILES: c12c3OC(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)Nc2c(c(c1c(c2O)c(c3C)O)O)/C=N/N=C/N1CCCCC1)/C)C)O)C)O)C)OC(=O)C)C)OC)C
• Canonical SMILES: CO[C@H]1/C=C/OC2(C)Oc3c(C2=O)c2c(O)c(/C=N/N=C/N4CCCCC4)c(c(c2c(c3C)O)O)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/C44H58N4O12/c1-22-14-13-15-23(2)43(56)47-34-29(20-45-46-21-48-17-11-10-12-18-48)38(53)31-32(39(34)54)37(52)27(6)41-33(31)42(55)44(8,60-41)58-19-16-30(57-9)24(3)40(59-28(7)49)26(5)36(51)25(4)35(22)50/h13-16,19-22,24-26,30,35-36,40,50-54H,10-12,17-18H2,1-9H3,(H,47,56)/b14-13+,19-16+,23-15-,45-20+,46-21+/t22-,24+,25+,26-,30-,35-,36-,40+,44?/m0/s1
• InChIKey: JEGGQYICWGMXOZ-RJASSAEFSA-N

名称和登记号

名称

• IUPAC标准名: (9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(1E)-[(E)-2-(piperidin-1-ylmethylidene)hydrazin-1-ylidene]methyl]-8,30-dioxa-24-azatetracyclo[23.3.1.1^4,^7.0^5,^2^8]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl acetate
• IUPAC传统名: (9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(1E)-[(E)-2-(piperidin-1-ylmethylidene)hydrazin-1-ylidene]methyl]-8,30-dioxa-24-azatetracyclo[23.3.1.1^4,^7.0^5,^2^8]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl acetate

登记号

• PubChem SID: 164250129
• PubChem CID: 16398266

理论计算性质

• Acid pKa: 7.0131097
• 质子受体: 14
• 质子供体: 6
• LogD (pH = 5.5): 4.2780066
• LogD (pH = 7.4): 3.7393928
• Log P: 4.3237395
• 摩尔折射率: 229.2052 cm^3
• 极化性: 87.24231 Å^3
• 极化表面积: 229.27 Å^2
• 可自由旋转的化学键: 5
• 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