(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-26-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-2,15,17-trihydroxy-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(28),2,4,9,19,21,25-heptaen-13-yl acetate

• ChemBase编号: 195499
• 分子式: C47H55ClN4O14
• 平均质量: 935.411
• 单一同位素质量: 934.34033014
• 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)O)N1CCN(c2c(cc([N+](=O)[O-])cc2)Cl)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)OC(=O)C)C)O)C)O)C)/C)N1CCN(CC1)c1ccc(cc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C47H55ClN4O14/c1-22-11-10-12-23(2)46(60)49-36-37(51-18-16-50(17-19-51)31-14-13-29(52(61)62)21-30(31)48)42(58)33-34(41(36)57)40(56)27(6)44-35(33)45(59)47(8,66-44)64-20-15-32(63-9)24(3)43(65-28(7)53)26(5)39(55)25(4)38(22)54/h10-15,20-22,24-26,32,38-39,43,54-56H,16-19H2,1-9H3,(H,49,60)/b11-10+,20-15+,23-12-/t22-,24+,25+,26-,32-,38-,39-,43+,47-/m0/s1
• InChIKey: PTTHZFHYUGPBTR-IPHUKPHRSA-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)-26-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-2,15,17-trihydroxy-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(28),2,4,9,19,21,25-heptaen-13-yl acetate
• IUPAC传统名: (7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-26-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-2,15,17-trihydroxy-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(28),2,4,9,19,21,25-heptaen-13-yl acetate

登记号

• PubChem SID: 164251409
• PubChem CID: 16398591

理论计算性质

• Acid pKa: 7.9790697
• 质子受体: 15
• 质子供体: 4
• LogD (pH = 5.5): 5.329
• LogD (pH = 7.4): 5.2298474
• Log P: 5.3304257
• 摩尔折射率: 248.0894 cm^3
• 极化性: 92.68771 Å^3
• 极化表面积: 247.29 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