(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-26-[(2-ethylphenyl)amino]-2,15,17-trihydroxy-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-13-yl acetate

• ChemBase编号: 212101
• 分子式: C45H54N2O12
• 平均质量: 814.91646
• 单一同位素质量: 814.36767518
• 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)Nc1c(CC)cccc1
• 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)Nc1ccccc1CC
• InChI: InChI=1S/C45H54N2O12/c1-11-28-17-12-13-18-29(28)46-34-35-40(53)32-31(39(34)52)33-42(26(7)38(32)51)59-45(9,43(33)54)57-20-19-30(56-10)23(4)41(58-27(8)48)25(6)37(50)24(5)36(49)21(2)15-14-16-22(3)44(55)47-35/h12-21,23-25,30,36-37,41,46,49-51H,11H2,1-10H3,(H,47,55)/b15-14+,20-19+,22-16-/t21-,23+,24+,25-,30-,36-,37-,41+,45-/m0/s1
• InChIKey: HJXLYWPYPALBPQ-UBCMHRQKSA-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)-26-[(2-ethylphenyl)amino]-2,15,17-trihydroxy-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-13-yl acetate
• IUPAC传统名: (7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-26-[(2-ethylphenyl)amino]-2,15,17-trihydroxy-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-13-yl acetate

登记号

• PubChem SID: 164268011
• PubChem CID: 16404252

理论计算性质

• Acid pKa: 7.978432
• 质子受体: 12
• 质子供体: 5
• LogD (pH = 5.5): 5.260574
• LogD (pH = 7.4): 5.1612916
• Log P: 5.2620015
• 摩尔折射率: 225.3172 cm^3
• 极化性: 84.6344 Å^3
• 极化表面积: 207.02 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