(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-13-(acetyloxy)-26-[(3,5-dimethylphenyl)amino]-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(28),2,4,9,19,21,25-heptaen-2-yl 4-methylbenzoate

• ChemBase编号: 203105
• 分子式: C53H60N2O13
• 平均质量: 933.0491
• 单一同位素质量: 932.40953999
• 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)c1ccc(cc1)C)Nc1cc(cc(c1)C)C
• 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)c2ccc(cc2)C)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)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C53H60N2O13/c1-25-16-18-35(19-17-25)52(63)67-48-33(9)49-40-38-39(48)46(60)42(41(45(38)59)54-36-23-26(2)22-27(3)24-36)55-51(62)29(5)15-13-14-28(4)43(57)31(7)44(58)32(8)47(66-34(10)56)30(6)37(64-12)20-21-65-53(11,68-49)50(40)61/h13-24,28,30-32,37,43-44,47,54,57-58H,1-12H3,(H,55,62)/b14-13+,21-20+,29-15-/t28-,30+,31+,32-,37-,43-,44-,47+,53-/m0/s1
• InChIKey: HISQASQZZSRXDY-VPGBVOOPSA-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)-26-[(3,5-dimethylphenyl)amino]-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(28),2,4,9,19,21,25-heptaen-2-yl 4-methylbenzoate
• IUPAC传统名: (7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-13-(acetyloxy)-26-[(3,5-dimethylphenyl)amino]-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(28),2,4,9,19,21,25-heptaen-2-yl 4-methylbenzoate

登记号

• PubChem SID: 164259015
• PubChem CID: 16400536

理论计算性质

• Acid pKa: 12.344184
• 质子受体: 12
• 质子供体: 4
• LogD (pH = 5.5): 7.1592765
• LogD (pH = 7.4): 7.159272
• Log P: 7.1592765
• 摩尔折射率: 260.6206 cm^3
• 极化性: 97.85004 Å^3
• 极化表面积: 213.09 Å^2
• 可自由旋转的化学键: 8
• 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