(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-26-[4-(pyrimidin-2-yl)piperazin-1-yl]-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: 195081
• 分子式: C45H55N5O12
• 平均质量: 857.9445
• 单一同位素质量: 857.38472223
• 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(c2ncccn2)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)c1ncccn1
• InChI: InChI=1S/C45H55N5O12/c1-22-12-10-13-23(2)43(58)48-33-34(49-17-19-50(20-18-49)44-46-15-11-16-47-44)39(56)30-31(38(33)55)37(54)27(6)41-32(30)42(57)45(8,62-41)60-21-14-29(59-9)24(3)40(61-28(7)51)26(5)36(53)25(4)35(22)52/h10-16,21-22,24-26,29,35-36,40,52-54H,17-20H2,1-9H3,(H,48,58)/b12-10+,21-14+,23-13-/t22-,24+,25+,26-,29-,35-,36-,40+,45-/m0/s1
• InChIKey: UXNQBNHINOSGKB-XXUYDRPISA-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)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-26-[4-(pyrimidin-2-yl)piperazin-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-13-yl acetate
• IUPAC传统名: (7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-26-[4-(pyrimidin-2-yl)piperazin-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-13-yl acetate

登记号

• PubChem SID: 164250991
• PubChem CID: 16398491

理论计算性质

• Acid pKa: 7.9790707
• 质子受体: 15
• 质子供体: 4
• LogD (pH = 5.5): 3.539869
• LogD (pH = 7.4): 3.4410894
• Log P: 3.5416727
• 摩尔折射率: 232.5702 cm^3
• 极化性: 87.08465 Å^3
• 极化表面积: 227.25 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