Cas no 53846-63-2 (Kaur-16-en-18-oic acid, 6-(acetyloxy)-, (4β,6β)- (9CI))
53846-63-2 structure
Product Name:Kaur-16-en-18-oic acid, 6-(acetyloxy)-, (4β,6β)- (9CI)
CAS No:53846-63-2
MF:C22H32O4
MW:360.487087249756
CID:383440
Update Time:2024-03-01
Kaur-16-en-18-oic acid, 6-(acetyloxy)-, (4β,6β)- (9CI) Chemical and Physical Properties
Names and Identifiers
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- Kaur-16-en-18-oic acid,6-(acetyloxy)-, (4b,6b)- (9CI)
- 1H-2,10a-Ethanophenanthrene,kaur-16-en-18-oic acid deriv.
- Stachysic acid
- CID 102239798
- Kaur-16-en-18-oic acid, 6-(acetyloxy)-, (4β,6β)- (9CI)
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- Inchi： 1S/C22H32O4/c1-13-10-22-11-15(13)6-7-17(22)20(3)8-5-9-21(4,19(24)25)18(20)16(12-22)26-14(2)23/h15-18H,1,5-12H2,2-4H3,(H,24,25)/t15-,16-,17+,18+,20+,21+,22-/m1/s1
- InChI Key： XDEDGBSGSOJBIY-ZVLKMEQASA-N
- SMILES： O(C(C)=O)[C@@H]1C[C@]23CC(=C)[C@H](CC[C@H]2[C@]2(C)CCC[C@@](C(=O)O)(C)[C@H]21)C3
Computed Properties
- Exact Mass: 360.23
- Monoisotopic Mass: 360.23
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 26
- Rotatable Bond Count: 3
- Complexity: 669
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 7
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 63.6
Experimental Properties
- Density: 1.15±0.1 g/cm3(Predicted)
- Boiling Point: 475.1±45.0 °C(Predicted)
- pka: 4.47±0.60(Predicted)
Kaur-16-en-18-oic acid, 6-(acetyloxy)-, (4β,6β)- (9CI) Related Literature
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1. An integrated chip for immunofluorescence and its application to analyze lysosomal storage disordersJie Shen,Ying Zhou,Tu Lu,Junya Peng,Zhixiang Lin,Yuhong Pang,Li Yu Lab Chip, 2012,12, 317-324
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Huiying Xu,Lu Zheng,Yu Zhou,Bang-Ce Ye Analyst, 2021,146, 5542-5549
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Huabin Zhang,Shaowu Du CrystEngComm, 2014,16, 4059-4068
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Mark D. Allendorf,Alauddin Ahmed,Tom Autrey,Jeffrey Camp,Eun Seon Cho,Maciej Haranczyk,Abhi Karkamkar,Di-Jia Liu,Katie R. Meihaus,Iffat H. Nayyar,Roman Nazarov,Donald J. Siegel,Vitalie Stavila,Jeffrey J. Urban,Srimukh Prasad Veccham,Brandon C. Wood Energy Environ. Sci., 2018,11, 2784-2812
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