(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 4-chlorobenzoate

• ChemBase编号: 212621
• 分子式: C44H48ClNO13
• 平均质量: 834.30382
• 单一同位素质量: 833.28141828
• 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)c1ccc(cc1)Cl
• 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)Cl)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/C44H48ClNO13/c1-20-11-10-12-21(2)42(53)46-29-19-30(48)32-33(37(29)51)39(58-43(54)27-13-15-28(45)16-14-27)25(6)40-34(32)41(52)44(8,59-40)56-18-17-31(55-9)22(3)38(57-26(7)47)24(5)36(50)23(4)35(20)49/h10-20,22-24,31,35-36,38,49-50H,1-9H3,(H,46,53)/b11-10+,18-17+,21-12-/t20-,22+,23+,24-,31-,35-,36-,38+,44-/m0/s1
• InChIKey: MPOSMQNLNZBUHU-WRBPULFVSA-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 4-chlorobenzoate
• 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 4-chlorobenzoate

登记号

• PubChem SID: 164268531
• PubChem CID: 16404565

理论计算性质

• Acid pKa: 10.84709
• 质子受体: 11
• 质子供体: 3
• LogD (pH = 5.5): 5.307411
• LogD (pH = 7.4): 5.307265
• Log P: 5.3074126
• 摩尔折射率: 220.3439 cm^3
• 极化性: 83.7868 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