(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-(octylamino)-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: 196719
• 分子式: C45H62N2O12
• 平均质量: 822.97998
• 单一同位素质量: 822.43027543
• 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)NCCCCCCCC
• Canonical SMILES: CCCCCCCCNC1=C2NC(=O)/C(=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@@H]([C@@H]([C@@H]([C@H](/C=C/O[C@@]3(C(=O)c4c(C1=O)c(C2=O)c(O)c(c4O3)C)C)OC)C)OC(=O)C)C)/C
• InChI: InChI=1S/C45H62N2O12/c1-11-12-13-14-15-16-21-46-34-35-40(53)32-31(39(34)52)33-42(28(7)38(32)51)59-45(9,43(33)54)57-22-20-30(56-10)25(4)41(58-29(8)48)27(6)37(50)26(5)36(49)23(2)18-17-19-24(3)44(55)47-35/h17-20,22-23,25-27,30,36-37,41,46,49-51H,11-16,21H2,1-10H3,(H,47,55)/b18-17+,22-20+,24-19-/t23-,25+,26+,27-,30-,36-,37-,41+,45-/m0/s1
• InChIKey: WRALEXHONIJMHH-PKEIDRQTSA-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)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-(octylamino)-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)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-(octylamino)-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: 164252629
• PubChem CID: 16398841

理论计算性质

• Acid pKa: 7.980131
• 质子受体: 12
• 质子供体: 5
• LogD (pH = 5.5): 5.7658606
• LogD (pH = 7.4): 5.666923
• Log P: 5.767283
• 摩尔折射率: 226.3942 cm^3
• 极化性: 86.16844 Å^3
• 极化表面积: 207.02 Å^2
• 可自由旋转的化学键: 11
• 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