sulfuric acid methyl 22-amino-2-[(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy]-64-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-18,26,31,44,49-pentahydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-47-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2^{3,6}.2^{14,17}.2^{19,34}.1^{8,12}.1^{23,27}.1^{29,33}.1^{41,45}.0^{10,37}.0^{46,51}]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylate

• ChemBase编号: 105975
• 分子式: C95H112N8O48S
• 平均质量: 2165.99558
• 单一同位素质量: 2164.62896838
• SMILES: COC(=O)C1NC(=O)C2NC(=O)C(NC(=O)C3NC(=O)C4NC(=O)C(NC(=O)C(N)c5cc(Oc6cc4cc(O)c6C)c(O)cc5)C(O)c4ccc(Oc5c(OC6OC(COC7OC(C)C(O)C(O)C7O)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)c(Oc6ccc(cc6)C2OC2CC(N)C(O)C(C)O2)cc3c5)cc4)c2cc(c(O)cc2)c2c1cc(O)cc2OC1OC(CO)C(O)C(O)C1O.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.OCC1OC(OC2C(OC(C(C2O)O)COC2OC(C)C(C(C2O)O)O)Oc2c3Oc4ccc(cc4)C(OC4CC(N)C(C(O4)C)O)C4NC(=O)C(NC(=O)C5c(c3)cc2Oc2ccc(cc2)C(O)C2C(=O)NC(C(=O)N5)c3cc(O)c(c(c3)Oc3cc(C(C(=O)N2)N)ccc3O)C)c2ccc(c(c2)c2c(C(NC4=O)C(=O)OC)cc(cc2OC2OC(CO)C(C(C2O)O)O)O)O)C(C(C1O)O)OC1OCC(C(C1O)O)O
• InChI: InChI=1S/C95H110N8O44.H2O4S/c1-30-47(109)18-37-20-49(30)139-50-19-35(9-16-46(50)108)59(97)84(125)102-64-68(113)33-5-11-40(12-6-33)137-52-21-38-22-53(81(52)145-95-83(76(121)72(117)56(143-95)29-134-91-78(123)73(118)67(112)32(3)136-91)147-94-82(75(120)71(116)55(27-105)142-94)146-92-77(122)69(114)48(110)28-133-92)138-41-13-7-34(8-14-41)80(144-57-25-44(96)66(111)31(2)135-57)65-89(130)101-63(90(131)132-4)43-23-39(106)24-51(140-93-79(124)74(119)70(115)54(26-104)141-93)58(43)42-17-36(10-15-45(42)107)60(85(126)103-65)98-87(128)62(38)99-86(127)61(37)100-88(64)129;1-5(2,3)4/h5-24,31-32,44,48,54-57,59-80,82-83,91-95,104-124H,25-29,96-97H2,1-4H3,(H,98,128)(H,99,127)(H,100,129)(H,101,130)(H,102,125)(H,103,126);(H2,1,2,3,4)
• InChIKey: HHRPQUHYQBGHHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: sulfuric acid methyl 22-amino-2-[(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy]-64-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-18,26,31,44,49-pentahydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-47-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2^{3,6}.2^{14,17}.2^{19,34}.1^{8,12}.1^{23,27}.1^{29,33}.1^{41,45}.0^{10,37}.0^{46,51}]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylate
• IUPAC传统名: sulfuric acid methyl 22-amino-2-[(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy]-64-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-18,26,31,44,49-pentahydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-47-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2^{3,6}.2^{14,17}.2^{19,34}.1^{8,12}.1^{23,27}.1^{29,33}.1^{41,45}.0^{10,37}.0^{46,51}]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylate
• 别名: Ristomycin monosulfate; RISTOCETIN SULFATE SALT

登记号

• CAS号: 1404-55-3
• EC号: 215-770-5
• PubChem SID: 162087267
• PubChem CID: 44134936

理论计算性质

• Acid pKa: 7.2754326
• 质子受体: 42
• 质子供体: 29
• LogD (pH = 5.5): -11.215931
• LogD (pH = 7.4): -8.410837
• Log P: -7.821809
• 摩尔折射率: 481.6159 cm^3
• 极化性: 195.0123 Å^3
• 极化表面积: 816.22 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: 2-8°C, Protect from light
• RTECS编号: VJ8580000

产品相关信息

• 纯度: >90%

详细说明

MP Biomedicals - 02195489

Sulfate Salt
Purity: >90% Ristocetin A;
remainder mostly Ristocetin B.
Crystalline
Useful for investigation of platelet aggregation.