Cas no 126622-38-6 ([(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate)
![[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate structure](https://ossimg.kuujia.com/scimg/127000/126622-38-6x500.png)
126622-38-6 structure
Product Name:[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
CAS No:126622-38-6
MF:C47H76O17
MW:913.096157073975
CID:141807
PubChem ID:180436
Update Time:2024-03-01
[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate Chemical and Physical Properties
Names and Identifiers
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- Urs-12-en-28-oic acid,3-[(3-O-b-D-glucopyranosyl-a-L-arabinopyranosyl)oxy]-, b-D-glucopyranosyl ester, (3b)-
- LogP
- [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy
- (+)-Matesaponin 1
- [(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,10S,12aR,14bR)
- [(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
-
- Inchi： 1S/C47H76O17/c1-21-10-15-47(42(58)64-41-36(56)34(54)32(52)26(19-49)61-41)17-16-45(6)23(30(47)22(21)2)8-9-28-44(5)13-12-29(43(3,4)27(44)11-14-46(28,45)7)62-39-37(57)38(24(50)20-59-39)63-40-35(55)33(53)31(51)25(18-48)60-40/h8,21-22,24-41,48-57H,9-20H2,1-7H3/t21-,22+,24+,25-,26-,27?,28-,29+,30-,31-,32-,33+,34+,35-,36-,37-,38+,39+,40-,41+,44+,45-,46-,47+/m1/s1
- InChI Key： CUDUIWIKODVGCF-ZZJSDIKRSA-N
- SMILES： O([C@H]1[C@@H]([C@H]([C@H](CO1)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)[C@H]1CC[C@@]2(C)C(C1(C)C)CC[C@@]1(C)[C@]3(C)CC[C@@]4(C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](CO)O5)O)O)O)CC[C@@H](C)[C@H](C)[C@@H]4C3=CC[C@@H]12
Computed Properties
- Exact Mass: 912.508
- Monoisotopic Mass: 912.508
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 10
- Hydrogen Bond Acceptor Count: 17
- Heavy Atom Count: 64
- Rotatable Bond Count: 9
- Complexity: 1730
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 24
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 275
- XLogP3: 2.4
Experimental Properties
- Density: 1.39
- Boiling Point: 974.4°C at 760 mmHg
- Flash Point: 277.8°C
- Refractive Index: 1.617
[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate Related Literature
-
Tao Wang,Yangyang Liu,Yue Deng,Hongbo Fu,Jianmin Chen Environ. Sci.: Nano, 2018,5, 1821-1833
-
Amit Kumar Majhi,Subbarao Kanchi,V. Venkataraman,K. G. Ayappa,Prabal K. Maiti Soft Matter, 2015,11, 8632-8640
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Jacob S. Jordan,Evan R. Williams Analyst, 2021,146, 2617-2625
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
126622-38-6 ([(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate) Related Products
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