(3R,4S,6S)-4,5-bis(acetyloxy)-6-[(1,4-dioxo-3-{[(2S,3R,4S,5R)-3,4,5-tris(acetyloxy)oxan-2-yl]sulfanyl}-1,4-dihydronaphthalen-2-yl)sulfanyl]oxan-3-yl acetate

• ChemBase编号: 215616
• 分子式: C32H34O16S2
• 平均质量: 738.73276
• 单一同位素质量: 738.12882701
• SMILES: C1(=C(C(=O)c2c(C1=O)cccc2)S[C@H]1[C@@H]([C@H]([C@H](OC(=O)C)CO1)OC(=O)C)OC(=O)C)S[C@H]1C([C@H]([C@H](OC(=O)C)CO1)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC1[C@@H](OC[C@H]([C@@H]1OC(=O)C)OC(=O)C)SC1=C(S[C@@H]2OC[C@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)OC(=O)C)C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C32H34O16S2/c1-13(33)43-21-11-41-31(27(47-17(5)37)25(21)45-15(3)35)49-29-23(39)19-9-7-8-10-20(19)24(40)30(29)50-32-28(48-18(6)38)26(46-16(4)36)22(12-42-32)44-14(2)34/h7-10,21-22,25-28,31-32H,11-12H2,1-6H3/t21-,22-,25+,26+,27-,28?,31+,32+/m1/s1
• InChIKey: JOJYOGRKKXMLGS-FUOGFKNXSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S,6S)-4,5-bis(acetyloxy)-6-[(1,4-dioxo-3-{[(2S,3R,4S,5R)-3,4,5-tris(acetyloxy)oxan-2-yl]sulfanyl}-1,4-dihydronaphthalen-2-yl)sulfanyl]oxan-3-yl acetate
• IUPAC传统名: (3R,4S,6S)-4,5-bis(acetyloxy)-6-[(1,4-dioxo-3-{[(2S,3R,4S,5R)-3,4,5-tris(acetyloxy)oxan-2-yl]sulfanyl}naphthalen-2-yl)sulfanyl]oxan-3-yl acetate

登记号

• PubChem SID: 164271526
• PubChem CID: 16406188

理论计算性质

• 质子受体: 10
• 质子供体: 0
• LogD (pH = 5.5): 0.56147003
• LogD (pH = 7.4): 0.56147003
• Log P: 0.56147003
• 摩尔折射率: 170.4642 cm^3
• 极化性: 68.47874 Å^3
• 极化表面积: 210.4 Å^2
• 可自由旋转的化学键: 16
• 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