(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-26-(piperidin-1-yl)-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-2-yl 2,4-dichlorobenzoate

• ChemBase编号: 203510
• 分子式: C49H56Cl2N2O13
• 平均质量: 951.88054
• 单一同位素质量: 950.31594522
• 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(cc(cc1)Cl)Cl)N1CCCCC1
• 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)N1CCCCC1
• InChI: InChI=1S/C49H56Cl2N2O13/c1-23-14-13-15-24(2)47(60)52-37-38(53-19-11-10-12-20-53)42(58)34-35(41(37)57)44(65-48(61)31-17-16-30(50)22-32(31)51)28(6)45-36(34)46(59)49(8,66-45)63-21-18-33(62-9)25(3)43(64-29(7)54)27(5)40(56)26(4)39(23)55/h13-18,21-23,25-27,33,39-40,43,55-56H,10-12,19-20H2,1-9H3,(H,52,60)/b14-13+,21-18+,24-15-/t23-,25+,26+,27-,33-,39-,40-,43+,49-/m0/s1
• InChIKey: VHSSPASCGUIYIN-GZCHNONWSA-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-26-(piperidin-1-yl)-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 2,4-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-26-(piperidin-1-yl)-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 2,4-dichlorobenzoate

登记号

• PubChem SID: 164259420
• PubChem CID: 16400774

理论计算性质

• Acid pKa: 12.551676
• 质子受体: 12
• 质子供体: 3
• LogD (pH = 5.5): 6.421613
• LogD (pH = 7.4): 6.421611
• Log P: 6.421613
• 摩尔折射率: 250.9849 cm^3
• 极化性: 95.32262 Å^3
• 极化表面积: 204.3 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

• 分类: Derivatives & analogs of Natural Compounds