(2S,3S,4S,6S)-6-{[(2R,3R,6S)-6-{[(2R,3R,4R,6S)-6-{[(2S,3S)-6-{[(2S,4R,5S,6R)-4-(acetyloxy)-5-{[(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-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 2-methylpropanoate

• ChemBase编号: 182105
• 分子式: C58H84O26
• 平均质量: 1197.27196
• 单一同位素质量: 1196.52508281
• SMILES: c12C(=O)[C@H]([C@H]([C@@H](C(=O)[C@H]([C@H](O)C)O)OC)Cc2cc2c(c1O)c(cc(c2)O[C@@H]1O[C@@H]([C@@H]([C@@H](C1)OC(=O)C)O[C@H]1O[C@@H]([C@@H]([C@@H](C1)O)OC)C)C)O)O[C@@H]1O[C@@H]([C@H]([C@@H](C1)O[C@@H]1O[C@@H]([C@H](C(C1)O[C@H]1C[C@@]([C@@H](OC(=O)C(C)C)[C@@H](O1)C)(O)C)O)C)O)C
• Canonical SMILES: CO[C@@H]([C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](OC(=O)C)[C@H]([C@H](O4)C)O[C@@H]4C[C@@H](O)[C@H]([C@H](O4)C)OC)cc(c3c(c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2CC(O[C@@H]3O[C@@H](C)[C@@H]([C@@](C3)(C)O)OC(=O)C(C)C)[C@@H]([C@H](O2)C)O)[C@@H]([C@H](O1)C)O)O)O)C(=O)[C@H]([C@H](O)C)O
• InChI: InChI=1S/C58H84O26/c1-22(2)57(69)84-56-28(8)77-43(21-58(56,10)70)81-37-18-41(73-24(4)48(37)65)80-36-19-42(74-25(5)47(36)64)83-55-33(54(72-12)51(68)46(63)23(3)59)15-31-13-30-14-32(16-34(61)44(30)49(66)45(31)50(55)67)79-40-20-38(78-29(9)60)53(27(7)76-40)82-39-17-35(62)52(71-11)26(6)75-39/h13-14,16,22-28,33,35-43,46-48,52-56,59,61-66,70H,15,17-21H2,1-12H3/t23-,24-,25-,26-,27-,28+,33+,35-,36-,37?,38-,39-,40+,41+,42+,43+,46+,47-,48-,52+,53+,54+,55+,56+,58+/m1/s1
• InChIKey: WURKLEUBADSHTC-VSDAFWPTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4S,6S)-6-{[(2R,3R,6S)-6-{[(2R,3R,4R,6S)-6-{[(2S,3S)-6-{[(2S,4R,5S,6R)-4-(acetyloxy)-5-{[(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-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 2-methylpropanoate
• IUPAC传统名: (2S,3S,4S,6S)-6-{[(2R,3R,6S)-6-{[(2R,3R,4R,6S)-6-{[(2S,3S)-6-{[(2S,4R,5S,6R)-4-(acetyloxy)-5-{[(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-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 2-methylpropanoate

登记号

• PubChem SID: 164238015
• PubChem CID: 16395356

理论计算性质

• Acid pKa: 8.121442
• 质子受体: 24
• 质子供体: 8
• LogD (pH = 5.5): 4.327339
• LogD (pH = 7.4): 4.2531047
• Log P: 4.328369
• 摩尔折射率: 284.2235 cm^3
• 极化性: 117.18806 Å^3
• 极化表面积: 359.34 Å^2
• 可自由旋转的化学键: 21
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Genuine Natural Compounds