(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-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-2-yl 2,2-dimethylpropanoate

• ChemBase编号: 203141
• 分子式: C42H53NO13
• 平均质量: 779.86912
• 单一同位素质量: 779.35169076
• SMILES: c12c3c4c(c(c1O[C@@](C2=O)(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)NC(=CC3=O)C4=O)/C)C)O)C)O)C)OC(=O)C)C)OC)C)C)OC(=O)C(C)(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)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
• InChI: InChI=1S/C42H53NO13/c1-19-14-13-15-20(2)39(50)43-26-18-27(45)29-30(34(26)48)36(55-40(51)41(8,9)10)24(6)37-31(29)38(49)42(11,56-37)53-17-16-28(52-12)21(3)35(54-25(7)44)23(5)33(47)22(4)32(19)46/h13-19,21-23,28,32-33,35,46-47H,1-12H3,(H,43,50)/b14-13+,17-16+,20-15-/t19-,21+,22+,23-,28-,32-,33-,35+,42-/m0/s1
• InChIKey: YFJXUANYXFYWKB-SAQGKJCTSA-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-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^4,^7.0^5,^2^8]triaconta-1,3,5(28),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-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^4,^7.0^5,^2^8]triaconta-1,3,5(28),9,19,21,25-heptaen-2-yl 2,2-dimethylpropanoate

登记号

• PubChem SID: 164259051
• PubChem CID: 16400559

理论计算性质

• Acid pKa: 10.849335
• 质子受体: 11
• 质子供体: 3
• LogD (pH = 5.5): 4.448728
• LogD (pH = 7.4): 4.448581
• Log P: 4.44873
• 摩尔折射率: 208.571 cm^3
• 极化性: 79.69171 Å^3
• 极化表面积: 201.06 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