(2S,3S,4S,6S)-6-{[(2R,3R,4R,6S)-6-{[(2R,3R,4R,6S)-6-{[(2S,3S)-6-{[(2S,4R,5S,6R)-5-(carboxyoxy)-4-{[(2R,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-7-methyl-1-oxo-1,2,3,4-tetrahydroanthracen-2-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl acetate

• ChemBase编号: 126577
• 分子式: C56H80O27
• 平均质量: 1185.2182
• 单一同位素质量: 1184.4886973
• SMILES: Cc1c(cc2cc3C[C@@H]([C@@H](C(=O)[C@H]([C@@H](C)O)O)OC)[C@@H](C(=O)c3c(c2c1O)O)O[C@H]1C[C@H]([C@@H]([C@@H](C)O1)O)O[C@H]1C[C@H]([C@@H]([C@@H](C)O1)O)O[C@H]1C[C@@](C)([C@H]([C@H](C)O1)OC(=O)C)O)O[C@H]1C[C@H]([C@H]([C@@H](C)O1)OC(=O)O)O[C@@H]1C[C@H]([C@H]([C@@H](C)O1)OC)O
• Canonical SMILES: CO[C@@H]([C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@@H]5C[C@@H](O)[C@H]([C@H](O5)C)OC)[C@H]([C@H](O4)C)OC(=O)O)c(c(c3c(c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@@H]3O[C@@H](C)[C@@H]([C@@](C3)(C)O)OC(=O)C)[C@@H]([C@H](O2)C)O)[C@@H]([C@H](O1)C)O)O)O)C)C(=O)[C@H]([C@H](O)C)O
• InChI: InChI=1S/C56H80O27/c1-20-32(78-38-18-35(51(25(6)75-38)83-55(67)68)81-36-15-31(59)50(70-10)24(5)74-36)14-29-12-28-13-30(52(71-11)49(66)44(61)21(2)57)53(48(65)42(28)47(64)41(29)43(20)60)82-39-17-33(45(62)23(4)73-39)79-37-16-34(46(63)22(3)72-37)80-40-19-56(9,69)54(26(7)76-40)77-27(8)58/h12,14,21-26,30-31,33-40,44-46,50-54,57,59-64,69H,13,15-19H2,1-11H3,(H,67,68)/t21-,22-,23-,24-,25-,26+,30+,31-,33-,34-,35-,36-,37+,38+,39+,40+,44+,45-,46-,50+,51+,52+,53+,54+,56+/m1/s1
• InChIKey: VWUDFIOZFAFOMW-QUOOOCNJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4S,6S)-6-{[(2R,3R,4R,6S)-6-{[(2R,3R,4R,6S)-6-{[(2S,3S)-6-{[(2S,4R,5S,6R)-5-(carboxyoxy)-4-{[(2R,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-7-methyl-1-oxo-1,2,3,4-tetrahydroanthracen-2-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl acetate
• IUPAC传统名: chromomycin A3
• 别名: Chromomycin A3; Toyomycin; Chromomycin A3

登记号

• CAS号: 7059-24-7
• PubChem SID: 162220908
• PubChem CID: 20054868; 656673
• CHEMBL: 216639
• Chemspider ID: 16735739
• 维基百科标题: Chromomycin_A3

理论计算性质

• Acid pKa: 6.3225846
• 质子受体: 25
• 质子供体: 9
• LogD (pH = 5.5): 4.0107594
• LogD (pH = 7.4): 2.9298956
• Log P: 4.0716653
• 摩尔折射率: 276.9178 cm^3
• 极化性: 113.97608 Å^3
• 极化表面积: 379.57 Å^2
• 可自由旋转的化学键: 20
• 里宾斯基五规则: false

分子性质

安全信息

• 安全公开号: R