Cas no 115649-95-1 (2H-Pyran-4-acetic acid, 3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-, [(1S,2R,3R,5R)-3-[[2-[(2S,3E,4S)-3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-yl]acetyl]oxy]-5-[(1S)-2-[[2-[(2S,3E,4S)-3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-yl]acetyl]oxy]-1-(hydroxymethyl)ethyl]-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)-3-[[2-[(2S,3E,4S)-3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-yl]acetyl]oxy]-5-[(1S)-2-[[2-[(2S,3E,4S)-3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-yl]acetyl]oxy]-1-(hydroxymethyl)ethyl]-2-methylcyclopentyl]methyl ester, (2S,3E,4S)- structure](https://ossimg.kuujia.com/scimg/116000/115649-95-1x500.png)
115649-95-1 structure
Product Name:2H-Pyran-4-acetic acid, 3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-, [(1S,2R,3R,5R)-3-[[2-[(2S,3E,4S)-3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-yl]acetyl]oxy]-5-[(1S)-2-[[2-[(2S,3E,4S)-3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-yl]acetyl]oxy]-1-(hydroxymethyl)ethyl]-2-methylcyclopentyl]methyl ester, (2S,3E,4S)-
CAS No:115649-95-1
MF:C61H86O34
MW:1363.31516313553
CID:193351
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)-3-[[2-[(2S,3E,4S)-3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-yl]acetyl]oxy]-5-[(1S)-2-[[2-[(2S,3E,4S)-3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-yl]acetyl]oxy]-1-(hydroxymethyl)ethyl]-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)-3-[[[(2S,3E,4S)-3-ethylidene-2-(b-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-yl]acetyl]oxy]-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]-2-methylcyclopentyl]methylester, (2S,3E,4S)- (9CI)
- 2H-Pyran-4-aceticacid, 3-ethylidene-2-(b-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-,[3-[[[3-ethylidene-2-(b-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-yl]acetyl]oxy]-5-[2-[[[3-ethylidene-2-(b-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-yl]acetyl]oxy]-1-(hydroxymethyl)ethyl]-2-methylcyclopentyl]methylester, [1S-[1a(2R*,3E,4R*),2b,3a(2R*,3E,4R*),5b[R*(2R*,3E,4R*)]]]-
- Sambacoside A
- CID 101920645
- 2H-Pyran-4-acetic acid, 3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-, [(1S,2R,3R,5R)-3-[[2-[(2S,3E,4S)-3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-yl]acetyl]oxy]-5-[(1S)-2-[[2-[(2S,3E,4S)-3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-yl]acetyl]oxy]-1-(hydroxymethyl)ethyl]-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)-3-[[2-[(2S,3E,4S)-3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-yl]acetyl]oxy]-5-[(1S)-2-[[2-[(2S,3E,4S)-3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihy...
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- Inchi： 1S/C61H86O34/c1-8-26-30(34(53(78)81-5)21-86-56(26)93-59-50(75)47(72)44(69)38(16-63)90-59)12-41(66)84-19-25(15-62)29-11-37(89-43(68)14-32-28(10-3)58(88-23-36(32)55(80)83-7)95-61-52(77)49(74)46(71)40(18-65)92-61)24(4)33(29)20-85-42(67)13-31-27(9-2)57(87-22-35(31)54(79)82-6)94-60-51(76)48(73)45(70)39(17-64)91-60/h8-10,21-25,29-33,37-40,44-52,56-65,69-77H,11-20H2,1-7H3/b26-8-,27-9-,28-10-/t24-,25+,29+,30+,31+,32+,33-,37-,38-,39-,40-,44-,45-,46-,47+,48+,49+,50-,51-,52-,56+,57+,58+,59+,60+,61+/m1/s1
- InChI Key： PCMFSBCRKKRDDK-CPDRNAEBSA-N
- SMILES： O(C(C[C@@H]1C(C(=O)OC)=CO[C@H](/C/1=C\C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)=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
- Exact Mass: 1362.5
- Monoisotopic Mass: 1362.5
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 13
- Hydrogen Bond Acceptor Count: 34
- Heavy Atom Count: 95
- Rotatable Bond Count: 31
- Complexity: 2850
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 26
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 3
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 504
Experimental Properties
- Density: 1.53±0.1 g/cm3(Predicted)
- Boiling Point: 1274.6±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)-3-[[2-[(2S,3E,4S)-3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-yl]acetyl]oxy]-5-[(1S)-2-[[2-[(2S,3E,4S)-3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-yl]acetyl]oxy]-1-(hydroxymethyl)ethyl]-2-methylcyclopentyl]methyl ester, (2S,3E,4S)- Related Literature
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Quan Xiang,Yiqin Chen,Zhiqin Li,Kaixi Bi,Guanhua Zhang,Huigao Duan Nanoscale, 2016,8, 19541-19550
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Muniyandi Sankaralingam,So Hyun Jeon,Yong-Min Lee,Mi Sook Seo,Wonwoo Nam Dalton Trans., 2016,45, 376-383
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Dhamodaran Manikandan,S. Amirthapandian,I. S. Zhidkov,A. I. Kukharenko,S. O. Cholakh,Ramaswamy Murugan Phys. Chem. Chem. Phys., 2018,20, 6500-6514
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Chengbin Yang,Hing Lun Tsang,Pui Man Lau,Ken-Tye Yong,Ho Pui Ho,Siu Kai Kong Analyst, 2017,142, 3579-3587
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Jingquan Liu,Huiyun Liu,Zhongfan Jia,Volga Bulmus,Thomas P. Davis Chem. Commun., 2008, 6582-6584
115649-95-1 (2H-Pyran-4-acetic acid, 3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-, [(1S,2R,3R,5R)-3-[[2-[(2S,3E,4S)-3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-yl]acetyl]oxy]-5-[(1S)-2-[[2-[(2S,3E,4S)-3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-yl]acetyl]oxy]-1-(hydroxymethyl)ethyl]-2-methylcyclopentyl]methyl ester, (2S,3E,4S)-) Related Products
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