(7S,9E,11S,12S,13S,14S,15S,16R,17S,18S,19E,21Z)-26-[4-(diphenylmethyl)piperazin-1-yl]-2,13,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene-6,23,27,29-tetrone

• ChemBase编号: 212337
• 分子式: C52H61N3O11
• 平均质量: 904.05424
• 单一同位素质量: 903.43060979
• 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)O)C)OC)C)C)O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
• Canonical SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2C(=O)C(=C(C(=O)c2c(c3C)O)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@@H]([C@@H]([C@@H]([C@@H]1C)O)C)O)C)O)C)/C)N1CCN(CC1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C52H61N3O11/c1-28-16-15-17-29(2)51(63)53-40-42(55-25-23-54(24-26-55)41(34-18-11-9-12-19-34)35-20-13-10-14-21-35)48(61)37-38(47(40)60)46(59)33(6)49-39(37)50(62)52(7,66-49)65-27-22-36(64-8)30(3)44(57)32(5)45(58)31(4)43(28)56/h9-22,27-28,30-32,36,41,43-45,56-59H,23-26H2,1-8H3,(H,53,63)/b16-15+,27-22+,29-17-/t28-,30+,31+,32+,36-,43-,44+,45-,52-/m0/s1
• InChIKey: PAMSVEZLMFHGIB-LZNJAVGXSA-N

名称和登记号

名称

• IUPAC标准名: (7S,9E,11S,12S,13S,14S,15S,16R,17S,18S,19E,21Z)-26-[4-(diphenylmethyl)piperazin-1-yl]-2,13,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.1^4,^7.0^5,^2^8]triaconta-1(28),2,4,9,19,21,25-heptaene-6,23,27,29-tetrone
• IUPAC传统名: (7S,9E,11S,12S,13S,14S,15S,16R,17S,18S,19E,21Z)-26-[4-(diphenylmethyl)piperazin-1-yl]-2,13,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.1^4,^7.0^5,^2^8]triaconta-1(28),2,4,9,19,21,25-heptaene-6,23,27,29-tetrone

登记号

• PubChem SID: 164268247
• PubChem CID: 16404400

理论计算性质

• Acid pKa: 7.981869
• 质子受体: 13
• 质子供体: 5
• LogD (pH = 5.5): 5.500273
• LogD (pH = 7.4): 5.8521514
• Log P: 5.962865
• 摩尔折射率: 255.2053 cm^3
• 极化性: 96.74119 Å^3
• 极化表面积: 195.4 Å^2
• 可自由旋转的化学键: 5
• 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