(7S,9E,11S,12S,13S,14S,15S,16R,17S,18S,19E,21Z)-2,13,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-(pyrrolidin-1-yl)-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene-6,23,27,29-tetrone

• ChemBase编号: 212444
• 分子式: C39H50N2O11
• 平均质量: 722.8211
• 单一同位素质量: 722.34146043
• 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)O)C)OC)C)C)O)N1CCCC1
• 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)O)C)O)C)O)C)/C)N1CCCC1
• InChI: InChI=1S/C39H50N2O11/c1-18-12-11-13-19(2)38(49)40-28-29(41-15-9-10-16-41)35(47)25-26(34(28)46)33(45)23(6)36-27(25)37(48)39(7,52-36)51-17-14-24(50-8)20(3)31(43)22(5)32(44)21(4)30(18)42/h11-14,17-18,20-22,24,30-32,42-45H,9-10,15-16H2,1-8H3,(H,40,49)/b12-11+,17-14+,19-13-/t18-,20+,21+,22+,24-,30-,31+,32-,39-/m0/s1
• InChIKey: TVWFNXOWNNUFJH-ITRNCXKCSA-N

名称和登记号

名称

• IUPAC标准名: (7S,9E,11S,12S,13S,14S,15S,16R,17S,18S,19E,21Z)-2,13,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-(pyrrolidin-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-heptaene-6,23,27,29-tetrone
• IUPAC传统名: (7S,9E,11S,12S,13S,14S,15S,16R,17S,18S,19E,21Z)-2,13,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-(pyrrolidin-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-heptaene-6,23,27,29-tetrone

登记号

• PubChem SID: 164268354
• PubChem CID: 16404462

理论计算性质

• Acid pKa: 7.9791017
• 质子受体: 12
• 质子供体: 5
• LogD (pH = 5.5): 3.011403
• LogD (pH = 7.4): 2.9122574
• Log P: 3.0128293
• 摩尔折射率: 197.8008 cm^3
• 极化性: 74.26697 Å^3
• 极化表面积: 192.16 Å^2
• 可自由旋转的化学键: 2
• 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