(8S)-10-[(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy]-6,8,11-trihydroxy-1-methoxy-8-[(1E)-1-[(E)-2-(2,2,3,3,4,4,5,5,5-nonafluoropentylidene)hydrazin-1-ylidene]ethyl]-5,5a,6,6a,7,8,9,10,10a,11,11a,12-dodecahydrotetracene-5,12-dione hydrochloride

• ChemBase编号: 182558
• 分子式: C32H37ClF9N3O9
• 平均质量: 814.0895088
• 单一同位素质量: 813.20746144
• SMILES: C(C(C(F)(F)F)(F)F)(C(/C=N/N=C(/[C@@]1(CC2C(C(C3C(C(=O)c4c(C3=O)c(OC)ccc4)C2O)O)C(C1)OC1OC(C(C(C1)N)O)C)O)\C)(F)F)(F)F.Cl
• Canonical SMILES: COc1cccc2c1C(=O)C1C(O)C3C(OC4CC(N)C(C(O4)C)O)C[C@](CC3C(C1C2=O)O)(O)/C(=N/N=C/C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)/C.Cl
• InChI: InChI=1S/C32H36F9N3O9.ClH/c1-11-23(45)15(42)7-18(52-11)53-17-9-28(50,12(2)44-43-10-29(33,34)30(35,36)31(37,38)32(39,40)41)8-14-20(17)27(49)22-21(25(14)47)24(46)13-5-4-6-16(51-3)19(13)26(22)48;/h4-6,10-11,14-15,17-18,20-23,25,27,45,47,49-50H,7-9,42H2,1-3H3;1H/b43-10+,44-12+;/t11?,14?,15?,17?,18?,20?,21?,22?,23?,25?,27?,28-;/m0./s1
• InChIKey: KQJQFUOXBWOKQC-FUOJHBLBSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-10-[(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy]-6,8,11-trihydroxy-1-methoxy-8-[(1E)-1-[(E)-2-(2,2,3,3,4,4,5,5,5-nonafluoropentylidene)hydrazin-1-ylidene]ethyl]-5,5a,6,6a,7,8,9,10,10a,11,11a,12-dodecahydrotetracene-5,12-dione hydrochloride
• IUPAC传统名: (8S)-10-[(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy]-6,8,11-trihydroxy-1-methoxy-8-[(1E)-1-[(E)-2-(2,2,3,3,4,4,5,5,5-nonafluoropentylidene)hydrazin-1-ylidene]ethyl]-6,6a,7,9,10,10a,11,11a-octahydro-5aH-tetracene-5,12-dione hydrochloride

登记号

• PubChem SID: 164238468
• PubChem CID: 52993257

理论计算性质

• Acid pKa: 10.210969
• 质子受体: 12
• 质子供体: 5
• LogD (pH = 5.5): -1.5774838
• LogD (pH = 7.4): -0.6064795
• Log P: 1.0604643
• 摩尔折射率: 160.6344 cm^3
• 极化性: 61.67447 Å^3
• 极化表面积: 193.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Rare Derivatives of Natural Compounds