(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-(pyridin-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: 195586
• 分子式: C46H56N4O12
• 平均质量: 856.95644
• 单一同位素质量: 856.38947325
• 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(c2ncccc2)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)c1ccccn1
• InChI: InChI=1S/C46H56N4O12/c1-23-13-12-14-24(2)45(58)48-35-36(50-20-18-49(19-21-50)31-15-10-11-17-47-31)41(56)32-33(40(35)55)39(54)28(6)43-34(32)44(57)46(8,62-43)60-22-16-30(59-9)25(3)42(61-29(7)51)27(5)38(53)26(4)37(23)52/h10-17,22-23,25-27,30,37-38,42,52-54H,18-21H2,1-9H3,(H,48,58)/b13-12+,22-16+,24-14-/t23-,25+,26+,27-,30-,37-,38-,42+,46-/m0/s1
• InChIKey: OTBYDWMNPJJQRG-KLDNQBIDSA-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-(pyridin-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-(pyridin-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: 164251496
• PubChem CID: 16398608

理论计算性质

• Acid pKa: 7.9812045
• 质子受体: 14
• 质子供体: 4
• LogD (pH = 5.5): 3.7867973
• LogD (pH = 7.4): 4.054822
• Log P: 4.1631823
• 摩尔折射率: 234.1165 cm^3
• 极化性: 87.94316 Å^3
• 极化表面积: 214.36 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