(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[methyl(oxolan-2-ylmethyl)amino]-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-13-yl acetate

• ChemBase编号: 194992
• 分子式: C43H56N2O13
• 平均质量: 808.91034
• 单一同位素质量: 808.37823986
• 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)O)N(CC1OCCC1)C
• Canonical SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2C(=O)C(=C(C(=O)c2c(c3C)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)N(CC1CCCO1)C
• InChI: InChI=1S/C43H56N2O13/c1-20-13-11-14-21(2)42(53)44-32-33(45(9)19-27-15-12-17-55-27)38(51)29-30(37(32)50)36(49)25(6)40-31(29)41(52)43(8,58-40)56-18-16-28(54-10)22(3)39(57-26(7)46)24(5)35(48)23(4)34(20)47/h11,13-14,16,18,20,22-24,27-28,34-35,39,47-49H,12,15,17,19H2,1-10H3,(H,44,53)/b13-11+,18-16+,21-14-/t20-,22+,23+,24-,27?,28-,34-,35-,39+,43-/m0/s1
• InChIKey: KBPHVPRFGDGCJH-IPACVAIPSA-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)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[methyl(oxolan-2-ylmethyl)amino]-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-13-yl acetate
• IUPAC传统名: (7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[methyl(oxolan-2-ylmethyl)amino]-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-13-yl acetate

登记号

• PubChem SID: 164250902
• PubChem CID: 16398465

理论计算性质

• Acid pKa: 7.979152
• 质子受体: 13
• 质子供体: 4
• LogD (pH = 5.5): 3.4653203
• LogD (pH = 7.4): 3.3661847
• Log P: 3.466746
• 摩尔折射率: 217.666 cm^3
• 极化性: 82.50688 Å^3
• 极化表面积: 207.46 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

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