(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 2,4-dichlorobenzoate

• ChemBase编号: 202607
• 分子式: C44H47Cl2NO13
• 平均质量: 868.74888
• 单一同位素质量: 867.24244593
• 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)c1c(cc(cc1)Cl)Cl
• 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)c2ccc(cc2Cl)Cl)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/C44H47Cl2NO13/c1-19-11-10-12-20(2)42(54)47-29-18-30(49)32-33(37(29)52)39(59-43(55)27-14-13-26(45)17-28(27)46)24(6)40-34(32)41(53)44(8,60-40)57-16-15-31(56-9)21(3)38(58-25(7)48)23(5)36(51)22(4)35(19)50/h10-19,21-23,31,35-36,38,50-51H,1-9H3,(H,47,54)/b11-10+,16-15+,20-12-/t19-,21+,22+,23-,31-,35-,36-,38+,44-/m0/s1
• InChIKey: AKNNGEYQDAFAKK-SJDDIJBPSA-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 2,4-dichlorobenzoate
• 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 2,4-dichlorobenzoate

登记号

• PubChem SID: 164258517
• PubChem CID: 16400253

理论计算性质

• Acid pKa: 10.847016
• 质子受体: 11
• 质子供体: 3
• LogD (pH = 5.5): 5.9114556
• LogD (pH = 7.4): 5.9113083
• Log P: 5.9114575
• 摩尔折射率: 225.1487 cm^3
• 极化性: 85.73111 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