Cas no 65608-00-6 (Phytolaccoside A)
Phytolaccoside A structure
Product Name:Phytolaccoside A
CAS No:65608-00-6
MF:C36H56O10
MW:648.823852539063
CID:2032186
PubChem ID:131751599
Update Time:2025-04-21
Phytolaccoside A Chemical and Physical Properties
Names and Identifiers
-
- Phytolaccoside A
- CHEBI:176272
- 9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
- DTXSID701131334
- 29-Methyl (3I(2),4I+/-,20I(2))-23-hydroxy-3-(I(2)-D-xylopyranosyloxy)olean-12-ene-28,29-dioate
- (2S,4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-10-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
- Olean-12-ene-28,29-dioic acid, 23-hydroxy-3-(beta-D-xylopyranosyloxy)-, 29-methyl ester, (3beta,4alpha,20beta)-
- 65608-00-6
- 29-Methyl (3beta,4alpha,20beta)-23-hydroxy-3-(beta-D-xylopyranosyloxy)olean-12-ene-28,29-dioate
- (2S,4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
-
- Inchi： 1S/C36H56O10/c1-31(30(43)44-6)13-15-36(29(41)42)16-14-34(4)20(21(36)17-31)7-8-24-32(2)11-10-25(46-28-27(40)26(39)22(38)18-45-28)33(3,19-37)23(32)9-12-35(24,34)5/h7,21-28,37-40H,8-19H2,1-6H3,(H,41,42)
- InChI Key： NSIBODJHRJTEFG-UHFFFAOYSA-N
- SMILES： O(C1C(C(C(CO1)O)O)O)C1CCC2(C)C(CCC3(C)C4(C)CCC5(C(=O)O)CCC(C(=O)OC)(C)CC5C4=CCC32)C1(C)CO
Computed Properties
- Exact Mass: 648.38734798g/mol
- Monoisotopic Mass: 648.38734798g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 5
- Hydrogen Bond Acceptor Count: 10
- Heavy Atom Count: 46
- Rotatable Bond Count: 6
- Complexity: 1270
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 14
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 3.4
- Topological Polar Surface Area: 163?2
Phytolaccoside A Related Literature
-
José M. Rivera,Mariana Martín-Hidalgo,Jean C. Rivera-Ríos Org. Biomol. Chem., 2012,10, 7562-7565
-
Huabin Zhang,Shaowu Du CrystEngComm, 2014,16, 4059-4068
-
Yang Xu,Min Wang,Donghui Wei,Rongqiang Tian,Zheng Duan,Fran?ois Mathey Dalton Trans., 2019,48, 5523-5526
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Mark D. Allendorf,Alauddin Ahmed,Tom Autrey,Jeffrey Camp,Eun Seon Cho,Maciej Haranczyk,Abhi Karkamkar,Di-Jia Liu,Katie R. Meihaus,Iffat H. Nayyar,Roman Nazarov,Donald J. Siegel,Vitalie Stavila,Jeffrey J. Urban,Srimukh Prasad Veccham,Brandon C. Wood Energy Environ. Sci., 2018,11, 2784-2812
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