(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-13-(acetyloxy)-26-(2,6-dimethylmorpholin-4-yl)-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(28),2,4,9,19,21,25-heptaen-2-yl 2-chlorobenzoate

• ChemBase编号: 212711
• 分子式: C50H59ClN2O14
• 平均质量: 947.46146
• 单一同位素质量: 946.36548226
• SMILES: C12=C(C(=O)c3c(C1=O)c(c(c1c3C(=O)[C@](O1)(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)N2)/C)C)O)C)O)C)OC(=O)C)C)OC)C)C)OC(=O)c1c(Cl)cccc1)N1CC(OC(C1)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)c2ccccc2Cl)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)N1CC(C)OC(C1)C
• InChI: InChI=1S/C50H59ClN2O14/c1-23-15-14-16-24(2)48(60)52-38-39(53-21-25(3)64-26(4)22-53)43(58)35-36(42(38)57)45(66-49(61)32-17-12-13-18-33(32)51)30(8)46-37(35)47(59)50(10,67-46)63-20-19-34(62-11)27(5)44(65-31(9)54)29(7)41(56)28(6)40(23)55/h12-20,23,25-29,34,40-41,44,55-56H,21-22H2,1-11H3,(H,52,60)/b15-14+,20-19+,24-16-/t23-,25?,26?,27+,28+,29-,34-,40-,41-,44+,50-/m0/s1
• InChIKey: VCHQZBPFXNPFJM-MDCCIPFSSA-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)-26-(2,6-dimethylmorpholin-4-yl)-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(28),2,4,9,19,21,25-heptaen-2-yl 2-chlorobenzoate
• IUPAC传统名: (7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-13-(acetyloxy)-26-(2,6-dimethylmorpholin-4-yl)-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(28),2,4,9,19,21,25-heptaen-2-yl 2-chlorobenzoate

登记号

• PubChem SID: 164268621
• PubChem CID: 16404614

理论计算性质

• Acid pKa: 12.550854
• 质子受体: 13
• 质子供体: 3
• LogD (pH = 5.5): 5.581852
• LogD (pH = 7.4): 5.5818496
• Log P: 5.581852
• 摩尔折射率: 251.9502 cm^3
• 极化性: 95.95625 Å^3
• 极化表面积: 213.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds