(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-13-(acetyloxy)-15,17-dihydroxy-11-methoxy-26-[(4-methoxyphenyl)amino]-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-2-yl benzoate

• ChemBase编号: 202492
• 分子式: C51H56N2O14
• 平均质量: 920.99534
• 单一同位素质量: 920.37315448
• 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)c1ccccc1)Nc1ccc(cc1)OC
• 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)Nc1ccc(cc1)OC
• InChI: InChI=1S/C51H56N2O14/c1-25-15-14-16-26(2)49(60)53-40-39(52-33-19-21-34(62-9)22-20-33)43(57)36-37(44(40)58)46(66-50(61)32-17-12-11-13-18-32)30(6)47-38(36)48(59)51(8,67-47)64-24-23-35(63-10)27(3)45(65-31(7)54)29(5)42(56)28(4)41(25)55/h11-25,27-29,35,41-42,45,52,55-56H,1-10H3,(H,53,60)/b15-14+,24-23+,26-16-/t25-,27+,28+,29-,35-,41-,42-,45+,51-/m0/s1
• InChIKey: XCQMJKQCCMJJOM-NIYTUDLJSA-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-26-[(4-methoxyphenyl)amino]-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-2-yl benzoate
• IUPAC传统名: (7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-13-(acetyloxy)-15,17-dihydroxy-11-methoxy-26-[(4-methoxyphenyl)amino]-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-2-yl benzoate

登记号

• PubChem SID: 164258402
• PubChem CID: 16400190

理论计算性质

• Acid pKa: 12.442871
• 质子受体: 13
• 质子供体: 4
• LogD (pH = 5.5): 5.461341
• LogD (pH = 7.4): 5.4613376
• Log P: 5.461341
• 摩尔折射率: 251.9602 cm^3
• 极化性: 95.10341 Å^3
• 极化表面积: 222.32 Å^2
• 可自由旋转的化学键: 9
• 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