Cas no 22882-19-5 (Urs-12-en-28-oic acid,3,5,6,23-tetrahydroxy-, (3a,4b,6b)- (9CI))
22882-19-5 structure
Product Name:Urs-12-en-28-oic acid,3,5,6,23-tetrahydroxy-, (3a,4b,6b)- (9CI)
CAS No:22882-19-5
MF:C30H48O6
MW:504.698530197144
CID:269305
PubChem ID:12302703
Update Time:2024-03-01
Urs-12-en-28-oic acid,3,5,6,23-tetrahydroxy-, (3a,4b,6b)- (9CI) Chemical and Physical Properties
Names and Identifiers
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- Urs-12-en-28-oic acid,3,5,6,23-tetrahydroxy-, (3a,4b,6b)- (9CI)
- Isothankunic acid
- Urs-12-en-28-oicacid, 3a,5,6b,24-tetrahydroxy- (8CI)
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- Inchi： 1S/C30H48O6/c1-17-9-12-29(24(34)35)14-13-25(3)19(23(29)18(17)2)7-8-20-26(4)11-10-21(32)28(6,16-31)30(26,36)22(33)15-27(20,25)5/h7,17-18,20-23,31-33,36H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,25-,26-,27-,28+,29+,30+/m1/s1
- InChI Key： BMPKVVLYKVNDQD-XATXDTAZSA-N
- SMILES： C[C@@]12C[C@@H](O)[C@]3([C@@]([C@H](O)CC[C@]3(C)[C@@]1([H])CC=C1[C@]3([H])[C@H]([C@H](C)CC[C@]3(C(=O)O)CC[C@@]21C)C)(C)CO)O
Computed Properties
- Exact Mass: 504.34508925g/mol
- Monoisotopic Mass: 504.34508925g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 5
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 36
- Rotatable Bond Count: 2
- Complexity: 979
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 12
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 4.3
- Topological Polar Surface Area: 118?2
Urs-12-en-28-oic acid,3,5,6,23-tetrahydroxy-, (3a,4b,6b)- (9CI) Related Literature
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Haitao Li,Yu Pan,Zhizhi Wang,Shan Chen,Ruixin Guo,Jianqiu Chen RSC Adv., 2015,5, 100775-100782
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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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S. Amaresh,K. Karthikeyan,K. J. Kim,Y. S. Lee RSC Adv., 2014,4, 23107-23115
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Eunice Y.-L. Hui,Bhimsen Rout,Yaw Sing Tan,Kok-Ping Chan,Charles W. Johannes Org. Biomol. Chem., 2018,16, 389-392
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Robert P. Davies,Maria A. Giménez,Laura Patel,Andrew J. P. White Dalton Trans., 2008, 5705-5707
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