(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-26-(piperidin-1-yl)-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-butoxybenzoate

• ChemBase编号: 203730
• 分子式: C53H66N2O14
• 平均质量: 955.09614
• 单一同位素质量: 954.4514048
• 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)OCCCC)N1CCCCC1
• Canonical SMILES: CCCCOc1ccc(cc1)C(=O)Oc1c(C)c2O[C@]3(C(=O)c2c2c1C(=O)C(=C(C2=O)N1CCCCC1)NC(=O)/C(=C\C=C\[C@H](C)[C@H](O)[C@H]([C@@H]([C@@H]([C@@H]([C@@H]([C@H](/C=C/O3)OC)C)OC(=O)C)C)O)C)/C)C
• InChI: InChI=1S/C53H66N2O14/c1-11-12-26-65-36-21-19-35(20-22-36)52(63)68-48-33(7)49-40-38-39(48)45(59)41(42(46(38)60)55-24-14-13-15-25-55)54-51(62)29(3)18-16-17-28(2)43(57)31(5)44(58)32(6)47(67-34(8)56)30(4)37(64-10)23-27-66-53(9,69-49)50(40)61/h16-23,27-28,30-32,37,43-44,47,57-58H,11-15,24-26H2,1-10H3,(H,54,62)/b17-16+,27-23+,29-18-/t28-,30+,31+,32-,37-,43-,44-,47+,53-/m0/s1
• InChIKey: QVSLFTXMKPGAHH-QMHIQUIOSA-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-26-(piperidin-1-yl)-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-butoxybenzoate
• 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-26-(piperidin-1-yl)-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-butoxybenzoate

登记号

• PubChem SID: 164259640
• PubChem CID: 16400894

理论计算性质

• Acid pKa: 12.551676
• 质子受体: 13
• 质子供体: 3
• LogD (pH = 5.5): 6.3797517
• LogD (pH = 7.4): 6.379749
• Log P: 6.3797517
• 摩尔折射率: 261.7121 cm^3
• 极化性: 99.51283 Å^3
• 极化表面积: 213.53 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