(7S,9E,11S,12S,13S,14S,15S,16R,17S,18S,19E,21Z)-2,13,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(4-phenylphenyl)amino]-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: 213489
• 分子式: C47H52N2O11
• 平均质量: 820.92258
• 单一同位素质量: 820.35711049
• 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)Nc1ccc(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)Nc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C47H52N2O11/c1-23-13-12-14-24(2)46(57)49-37-36(48-31-19-17-30(18-20-31)29-15-10-9-11-16-29)42(54)33-34(43(37)55)41(53)28(6)44-35(33)45(56)47(7,60-44)59-22-21-32(58-8)25(3)39(51)27(5)40(52)26(4)38(23)50/h9-23,25-27,32,38-40,48,50-53H,1-8H3,(H,49,57)/b13-12+,22-21+,24-14-/t23-,25+,26+,27+,32-,38-,39+,40-,47-/m0/s1
• InChIKey: GOYSXGAZKUHVSU-AAKIGERJSA-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)-2,13,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(4-phenylphenyl)amino]-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)-2,13,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(4-phenylphenyl)amino]-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: 164269399
• PubChem CID: 16405078

理论计算性质

• Acid pKa: 7.978427
• 质子受体: 12
• 质子供体: 6
• LogD (pH = 5.5): 5.5086837
• LogD (pH = 7.4): 5.4094
• Log P: 5.510112
• 摩尔折射率: 231.6597 cm^3
• 极化性: 88.075424 Å^3
• 极化表面积: 200.95 Å^2
• 可自由旋转的化学键: 4
• 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