(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-26-[(4-methylphenyl)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-2-yl 2,2-dimethylpropanoate

• ChemBase编号: 213616
• 分子式: C49H60N2O13
• 平均质量: 885.0063
• 单一同位素质量: 884.40953999
• 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)C(C)(C)C)Nc1ccc(cc1)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)C(C)(C)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)Nc1ccc(cc1)C
• InChI: InChI=1S/C49H60N2O13/c1-23-17-19-31(20-18-23)50-36-37-41(56)34-33(40(36)55)35-44(29(7)43(34)63-47(59)48(9,10)11)64-49(12,45(35)57)61-22-21-32(60-13)26(4)42(62-30(8)52)28(6)39(54)27(5)38(53)24(2)15-14-16-25(3)46(58)51-37/h14-22,24,26-28,32,38-39,42,50,53-54H,1-13H3,(H,51,58)/b15-14+,22-21+,25-16-/t24-,26+,27+,28-,32-,38-,39-,42+,49-/m0/s1
• InChIKey: JGXWCDPVBXRRGK-OAOQLAOOSA-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-26-[(4-methylphenyl)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-2-yl 2,2-dimethylpropanoate
• 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-26-[(4-methylphenyl)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-2-yl 2,2-dimethylpropanoate

登记号

• PubChem SID: 164269526
• PubChem CID: 16405140

理论计算性质

• Acid pKa: 12.412056
• 质子受体: 12
• 质子供体: 4
• LogD (pH = 5.5): 5.8777957
• LogD (pH = 7.4): 5.877792
• Log P: 5.8777957
• 摩尔折射率: 243.5701 cm^3
• 极化性: 92.14396 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