(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-26-[4-(2-{3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl}ethyl)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: 197038
• 分子式: C52H64N4O14
• 平均质量: 969.08296
• 单一同位素质量: 968.44190275
• 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(CCN2C(=O)C3C(C2=O)C2C=CC3C2)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)CCN1C(=O)C2C(C1=O)C1CC2C=C1
• InChI: InChI=1S/C52H64N4O14/c1-24-11-10-12-25(2)49(64)53-39-40(55-19-16-54(17-20-55)18-21-56-50(65)34-31-13-14-32(23-31)35(34)51(56)66)45(62)36-37(44(39)61)43(60)29(6)47-38(36)48(63)52(8,70-47)68-22-15-33(67-9)26(3)46(69-30(7)57)28(5)42(59)27(4)41(24)58/h10-15,22,24,26-28,31-35,41-42,46,58-60H,16-21,23H2,1-9H3,(H,53,64)/b11-10+,22-15+,25-12-/t24-,26+,27+,28-,31?,32?,33-,34?,35?,41-,42-,46+,52-/m0/s1
• InChIKey: CIRCEQJUUHYFJC-XYUIPJEFSA-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-{3,5-dioxo-4-azatricyclo[5.2.1.0^2,^6]dec-8-en-4-yl}ethyl)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-{3,5-dioxo-4-azatricyclo[5.2.1.0^2,^6]dec-8-en-4-yl}ethyl)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: 164252948
• PubChem CID: 16398897

理论计算性质

• Acid pKa: 7.979519
• 质子受体: 15
• 质子供体: 4
• LogD (pH = 5.5): 2.6524777
• LogD (pH = 7.4): 2.6669414
• Log P: 2.7691622
• 摩尔折射率: 261.0299 cm^3
• 极化性: 98.7879 Å^3
• 极化表面积: 238.85 Å^2
• 可自由旋转的化学键: 7
• 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