(9E,19E,21Z)-2,15,27,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(E)-N-(4-methylpiperazin-1-yl)carboximidoyl]-6,23-dioxo-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: 213467
• 分子式: C43H58N4O11
• 平均质量: 806.94082
• 单一同位素质量: 806.4102087
• SMILES: c12c3OC(C2=O)(O/C=C/C(C(C(C(C(C(CC(/C=C/C=C(\C(=O)Nc2c(c(c1c(c2O)c(c3C)O)O)/C=N/N1CCN(CC1)C)/C)C)C)O)C)OC(=O)C)C)OC)C
• Canonical SMILES: COC1/C=C/OC2(C)Oc3c(C2=O)c2c(O)c(/C=N/N4CCN(CC4)C)c(c(c2c(c3C)O)O)NC(=O)/C(=C\C=C\C(CC(C(C(C(C1C)OC(=O)C)C)O)C)C)/C
• InChI: InChI=1S/C43H58N4O11/c1-22-12-11-13-23(2)42(54)45-34-29(21-44-47-17-15-46(9)16-18-47)37(51)31-32(38(34)52)36(50)27(6)40-33(31)41(53)43(8,58-40)56-19-14-30(55-10)25(4)39(57-28(7)48)26(5)35(49)24(3)20-22/h11-14,19,21-22,24-26,30,35,39,49-52H,15-18,20H2,1-10H3,(H,45,54)/b12-11+,19-14+,23-13-,44-21+
• InChIKey: YZTXXSCFLBMQBH-OOTPPLNISA-N

名称和登记号

名称

• IUPAC标准名: (9E,19E,21Z)-2,15,27,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(E)-N-(4-methylpiperazin-1-yl)carboximidoyl]-6,23-dioxo-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,19E,21Z)-2,15,27,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(E)-N-(4-methylpiperazin-1-yl)carboximidoyl]-6,23-dioxo-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: 164269377
• PubChem CID: 16405063

理论计算性质

• Acid pKa: 6.8984513
• 质子受体: 13
• 质子供体: 5
• LogD (pH = 5.5): 2.9524515
• LogD (pH = 7.4): 4.029499
• Log P: 4.037105
• 摩尔折射率: 224.0891 cm^3
• 极化性: 85.83822 Å^3
• 极化表面积: 199.92 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