Cas no 164178-21-6 (2H-Pyran-4-acetic acid, 3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-, [(1S,2R,3R,5R)-5-[(1S)-2-[[[(2S,3E,4S)-3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-yl]acetyl]oxy]-1-(hydroxymethyl)ethyl]-3-hydroxy-2-methylcyclopentyl]methyl ester, (2S,3E,4S)-)
![2H-Pyran-4-acetic acid, 3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-, [(1S,2R,3R,5R)-5-[(1S)-2-[[[(2S,3E,4S)-3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-yl]acetyl]oxy]-1-(hydroxymethyl)ethyl]-3-hydroxy-2-methylcyclopentyl]methyl ester, (2S,3E,4S)- structure](https://ossimg.kuujia.com/scimg/164500/164178-21-6x500.png)
164178-21-6 structure
Product Name:2H-Pyran-4-acetic acid, 3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-, [(1S,2R,3R,5R)-5-[(1S)-2-[[[(2S,3E,4S)-3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-yl]acetyl]oxy]-1-(hydroxymethyl)ethyl]-3-hydroxy-2-methylcyclopentyl]methyl ester, (2S,3E,4S)-
CAS No:164178-21-6
MF:C44H64O24
MW:976.964576721191
CID:170759
Update Time:2024-03-01
2H-Pyran-4-acetic acid, 3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-, [(1S,2R,3R,5R)-5-[(1S)-2-[[[(2S,3E,4S)-3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-yl]acetyl]oxy]-1-(hydroxymethyl)ethyl]-3-hydroxy-2-methylcyclopentyl]methyl ester, (2S,3E,4S)- Chemical and Physical Properties
Names and Identifiers
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- 2H-Pyran-4-acetic acid,3-ethylidene-2-(b-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-,[(1S,2R,3R,5R)-5-[(1S)-2-[[[(2S,3E,4S)-3-ethylidene-2-(b-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-yl]acetyl]oxy]-1-(hydroxymethyl)ethyl]-3-hydroxy-2-methylcyclopentyl]methylester, (2S,3E,4S)- (9CI)
- 2H-Pyran-4-aceticacid, 3-ethylidene-2-(b-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-, [5-[2-[[[3-ethylidene-2-(b-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-yl]acetyl]oxy]-1-(hydroxymethyl)ethyl]-3-hydroxy-2-methylcyclopentyl]methylester, [1S-[1a(2R*,3E,4R*),2b,3a,5b[R*(2R*,3E,4R*)]]]-; Molihuaside D
- Molihuaside D
- CID 101920648
- 2H-Pyran-4-acetic acid, 3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-, [(1S,2R,3R,5R)-5-[(1S)-2-[[[(2S,3E,4S)-3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-yl]acetyl]oxy]-1-(hydroxymethyl)ethyl]-3-hydroxy-2-methylcyclopentyl]methyl ester, (2S,3E,4S)-
- 2H-Pyran-4-acetic acid, 3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-, [(1S,2R,3R,5R)-5-[(1S)-2-[[[(2S,3E,4S)-3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-yl]acetyl]oxy]-1-(hydroxymethyl)ethyl]-3-hydroxy-2-methylcyclopentyl]methyl ester,...
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- Inchi： 1S/C44H64O24/c1-6-20-23(26(39(57)59-4)16-63-41(20)67-43-37(55)35(53)33(51)29(12-46)65-43)9-31(49)61-14-19(11-45)22-8-28(48)18(3)25(22)15-62-32(50)10-24-21(7-2)42(64-17-27(24)40(58)60-5)68-44-38(56)36(54)34(52)30(13-47)66-44/h6-7,16-19,22-25,28-30,33-38,41-48,51-56H,8-15H2,1-5H3/b20-6-,21-7-/t18-,19+,22+,23+,24+,25-,28-,29-,30-,33-,34-,35+,36+,37-,38-,41+,42+,43+,44+/m1/s1
- InChI Key： DHWFTDJZMBRGBH-BPPTWSAXSA-N
- SMILES： O[C@@H]1C[C@@H]([C@@H](CO)COC(C[C@@H]2C(C(=O)OC)=CO[C@H](/C/2=C\C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)=O)[C@H](COC(C[C@@H]2C(C(=O)OC)=CO[C@H](/C/2=C\C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)=O)[C@H]1C
Computed Properties
- Hydrogen Bond Donor Count: 10
- Hydrogen Bond Acceptor Count: 24
- Heavy Atom Count: 68
- Rotatable Bond Count: 22
- Complexity: 1870
- Topological Polar Surface Area: 363
Experimental Properties
- Density: 1.49±0.1 g/cm3(Predicted)
- Boiling Point: 1046.5±65.0 °C(Predicted)
- pka: 12.78±0.70(Predicted)
2H-Pyran-4-acetic acid, 3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-, [(1S,2R,3R,5R)-5-[(1S)-2-[[[(2S,3E,4S)-3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-yl]acetyl]oxy]-1-(hydroxymethyl)ethyl]-3-hydroxy-2-methylcyclopentyl]methyl ester, (2S,3E,4S)- Related Literature
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Tao Wang,Yangyang Liu,Yue Deng,Hongbo Fu,Jianmin Chen Environ. Sci.: Nano, 2018,5, 1821-1833
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Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
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Yaling Zhang,Chunhui Dai,Shiwei Zhou,Bin Liu Chem. Commun., 2018,54, 10092-10095
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Gang Pan,Yi-jie Bao,Jie Xu,Tao Liu,Cheng Liu,Yan-yan Qiu,Xiao-jing Shi,Hui Yu,Ting-ting Jia,Xia Yuan,Ze-ting Yuan,Yi-jun Cao RSC Adv., 2016,6, 42109-42119
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