(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 cyclohexanecarboxylate

• ChemBase编号: 202673
• 分子式: C44H55NO13
• 平均质量: 805.9064
• 单一同位素质量: 805.36734083
• 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)C1CCCCC1
• 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)C2CCCCC2)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/C44H55NO13/c1-21-14-13-15-22(2)42(52)45-29-20-30(47)32-33(37(29)50)39(57-43(53)28-16-11-10-12-17-28)26(6)40-34(32)41(51)44(8,58-40)55-19-18-31(54-9)23(3)38(56-27(7)46)25(5)36(49)24(4)35(21)48/h13-15,18-21,23-25,28,31,35-36,38,48-49H,10-12,16-17H2,1-9H3,(H,45,52)/b14-13+,19-18+,22-15-/t21-,23+,24+,25-,31-,35-,36-,38+,44-/m0/s1
• InChIKey: WDQNDXPFEWOQRR-ACVTZVOISA-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 cyclohexanecarboxylate
• 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 cyclohexanecarboxylate

登记号

• PubChem SID: 164258583
• PubChem CID: 16400293

理论计算性质

• Acid pKa: 10.849484
• 质子受体: 11
• 质子供体: 3
• LogD (pH = 5.5): 4.762694
• LogD (pH = 7.4): 4.7625446
• Log P: 4.762696
• 摩尔折射率: 216.0708 cm^3
• 极化性: 82.64037 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