Cas no 627469-55-0 ((3α,4β)-3,19,23-Trihydroxyursa-12,20(30)-dien-28-oic acid)
627469-55-0 structure
Product Name:(3α,4β)-3,19,23-Trihydroxyursa-12,20(30)-dien-28-oic acid
CAS No:627469-55-0
MF:C30H46O5
MW:486.683249950409
CID:5579232
Update Time:2024-03-01
(3α,4β)-3,19,23-Trihydroxyursa-12,20(30)-dien-28-oic acid Chemical and Physical Properties
Names and Identifiers
-
- (3α,4β)-3,19,23-Trihydroxyursa-12,20(30)-dien-28-oic acid
- coussaric acid
-
- Inchi： 1S/C30H46O5/c1-18-9-14-30(24(33)34)16-15-27(4)19(23(30)29(18,6)35)7-8-21-25(2)12-11-22(32)26(3,17-31)20(25)10-13-28(21,27)5/h7,20-23,31-32,35H,1,8-17H2,2-6H3,(H,33,34)/t20-,21-,22-,23-,25+,26-,27-,28-,29-,30+/m1/s1
- InChI Key： GNUFXZJKHUYVFB-HIABBIIJSA-N
- SMILES： [C@H]1(O)[C@]([C@]2([C@](C)(CC1)[C@]1([H])[C@@]([C@]3(C(=CC1)[C@]1([C@@](CCC([C@]1(O)C)=C)(C(O)=O)CC3)[H])C)(C)CC2)[H])(C)CO
Computed Properties
- Hydrogen Bond Donor Count: 4
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 35
- XLogP3: 5.117
Experimental Properties
- Density: 1.20±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(Predicted)
- Melting Point: 232-233 °C
- Boiling Point: 632.3±55.0 °C(Predicted)
- pka: 4.32±0.70(Predicted)
(3α,4β)-3,19,23-Trihydroxyursa-12,20(30)-dien-28-oic acid Related Literature
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Kanjun Sun,Fengting Hua,Shuzhen Cui,Yanrong Zhu,Hui Peng,Guofu Ma RSC Adv., 2021,11, 37631-37642
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P. K. Wawrzyniak,M. T. P. Beerepoot,H. J. M. de Groot,F. Buda Phys. Chem. Chem. Phys., 2011,13, 10270-10279
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Siquan Zhang,Shengyao Wang,Liping Guo,Hao Chen,Bien Tan,Shangbin Jin J. Mater. Chem. C, 2020,8, 192-200
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Raktani Bikshapathi,Sai Prathima Parvathaneni,Vaidya Jayathirtha Rao Green Chem., 2017,19, 4446-4450
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5. 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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