Cas no 125265-67-0 (Madecassic acid)
Madecassic acid structure
Product Name:Madecassic acid
CAS No:125265-67-0
MF:C30H48O6
MW:504.69852
CID:98471
Update Time:2019-12-09
Madecassic acid Chemical and Physical Properties
Names and Identifiers
-
- Madecassic acid
- (2alpha,3beta,4alpha,6beta)-2,3,6,23-Tetrahydroxy-urs-12-en-28-oic acid
- ASIATIC ACID
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- Inchi： InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21-,22+,23-,24+,26-,27+,28-,29-,30+/m1/s1
- InChI Key： PRAUVHZJPXOEIF-AOLYGAPISA-N
- SMILES： C[C@@]1([C@]2([H])[C@H](O)C[C@@]3(C)[C@]4(C)CC[C@]5(CC[C@@H](C)[C@H](C)[C@@]5([H])C4=CC[C@]3([H])[C@@]2(C)C[C@@H](O)[C@@H]1O)C(=O)O)CO
Computed Properties
- Exact Mass: 504.34500
- Monoisotopic Mass: 504.345089
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 5
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 36
- Rotatable Bond Count: 2
- Complexity: 963
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 13
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 118
Experimental Properties
- PSA: 118.22000
- LogP: 4.00350
Madecassic acid Related Literature
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Philipp Traber,Stephan Kupfer,Stefanie Gr?fe,Isabelle Baussanne,Martine Demeunynck,Jean-Marie Mouesca,Serge Gambarelli,Vincent Artero,Murielle Chavarot-Kerlidou Chem. Sci., 2018,9, 4152-4159
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Christian K. Rank,Alexander W. Jones,Tatjana Wall,Patrick Di Martino-Fumo,Sarah Schr?ck,Markus Gerhards,Frederic W. Patureau Chem. Commun., 2019,55, 13749-13752
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3. An all-solid-state imprinted polymer-based potentiometric sensor for determination of bisphenol S?Rongning Liang,Tanji Yin,Ruiqing Yao,Wei Qin RSC Adv., 2016,6, 73308-73312
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Stephen P. Fletcher,Richard B. C. Jagt,Ben L. Feringa Chem. Commun., 2007, 2578-2580
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Yu-Nong Li,Liang-Nian He,Xian-Dong Lang,Xiao-Fang Liu,Shuai Zhang RSC Adv., 2014,4, 49995-50002
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