(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-26-[4-(furan-2-carbonyl)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: 195149
• 分子式: C46H55N3O14
• 平均质量: 873.9406
• 单一同位素质量: 873.36840346
• 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(C(=O)c2occc2)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)C(=O)c1ccco1
• InChI: InChI=1S/C46H55N3O14/c1-22-12-10-13-23(2)44(57)47-34-35(48-16-18-49(19-17-48)45(58)30-14-11-20-60-30)40(55)31-32(39(34)54)38(53)27(6)42-33(31)43(56)46(8,63-42)61-21-15-29(59-9)24(3)41(62-28(7)50)26(5)37(52)25(4)36(22)51/h10-15,20-22,24-26,29,36-37,41,51-53H,16-19H2,1-9H3,(H,47,57)/b12-10+,21-15+,23-13-/t22-,24+,25+,26-,29-,36-,37-,41+,46-/m0/s1
• InChIKey: BIBJKFZXVFHSLG-IGIOBVKOSA-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-(furan-2-carbonyl)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-(furan-2-carbonyl)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: 164251059
• PubChem CID: 16398508

理论计算性质

• LogD (pH = 5.5): 3.0351663
• LogD (pH = 7.4): 2.9360137
• Log P: 3.0365922
• 摩尔折射率: 232.794 cm^3
• 极化性: 87.48935 Å^3
• 极化表面积: 231.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false
• Acid pKa: 7.9790697
• 质子受体: 13
• 质子供体: 4

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds