Cas no 6034-71-5 (3-C-carboxy-2,4-dideoxy-2-hexadecylpentaric acid hydrate (2:3))
6034-71-5 structure
Product Name:3-C-carboxy-2,4-dideoxy-2-hexadecylpentaric acid hydrate (2:3)
CAS No:6034-71-5
MF:C44H86O17
MW:887.143456935883
CID:1623191
PubChem ID:185476
Update Time:2025-04-21
3-C-carboxy-2,4-dideoxy-2-hexadecylpentaric acid hydrate (2:3) Chemical and Physical Properties
Names and Identifiers
-
- 3-C-carboxy-2,4-dideoxy-2-hexadecylpentaric acid hydrate (2:3)
- 2-hydroxynonadecane-1,2,3-tricarboxylic acid,trihydrate
- 3-C-Carboxy-2,4-dideoxy-2-hexadecylpentaric acid--water (2/3)
- Agaricic acid sesquihydrate
- 1,2,3-Nonadecanetricarboxylic acid, 2-hydroxy-, sesquihydrate
- 6034-71-5
- DTXSID00975749
-
- Inchi： 1S/2C22H40O7.3H2O/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(25)26)22(29,21(27)28)17-19(23)24;;;/h2*18,29H,2-17H2,1H3,(H,23,24)(H,25,26)(H,27,28);3*1H2
- InChI Key： NLHBFRGAFQAFLM-UHFFFAOYSA-N
- SMILES： OC(C(=O)O)(CC(=O)O)C(C(=O)O)CCCCCCCCCCCCCCCC.OC(C(=O)O)(CC(=O)O)C(C(=O)O)CCCCCCCCCCCCCCCC.O.O.O
Computed Properties
- Exact Mass: 470.30918
- Monoisotopic Mass: 886.58650127g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 11
- Hydrogen Bond Acceptor Count: 17
- Heavy Atom Count: 61
- Rotatable Bond Count: 40
- Complexity: 478
- Covalently-Bonded Unit Count: 5
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 4
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 267?2
Experimental Properties
- PSA: 226.63
3-C-carboxy-2,4-dideoxy-2-hexadecylpentaric acid hydrate (2:3) Related Literature
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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Liao Xiaoqing,Li Ruiyi,Li Zaijun,Sun Xiulan,Wang Zhouping,Liu Junkang New J. Chem., 2015,39, 5240-5248
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Xing Zhao,Lu Bai,Rui-Ying Bao,Zheng-Ying Liu,Ming-Bo Yang,Wei Yang RSC Adv., 2017,7, 46297-46305
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