Cas no 125332-48-1 (coetsoidin A)
coetsoidin A structure
Product Name:coetsoidin A
CAS No:125332-48-1
MF:C22H26O6
MW:386.444g/mol
CID:215447
PubChem ID:136018424
Update Time:2024-02-29
coetsoidin A Chemical and Physical Properties
Names and Identifiers
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- Kaura-5,16-diene-1,7-dione,15-(acetyloxy)-3,20-epoxy-6-hydroxy-, (3a,15b)- (9CI)
- (3beta,9beta,10xi,15alpha)-6-hydroxy-1,7-dioxo-3,20-epoxykaura-5,16-dien-15-yl acetate
- Coetsoidin A
- CID 101582565
- PubChem ID: 195431
- Kaura-5,16-diene-1,7-dione, 15-(acetyloxy)-3,20-epoxy-6-hydroxy-, (3α,15β)-
- 125332-48-1
- coetsoidin A
-
- Inchi： 1S/C22H26O6/c1-10-12-5-6-13-21(8-12,19(10)28-11(2)23)18(26)16(25)17-20(3,4)15-7-14(24)22(13,17)9-27-15/h12-13,15,19,25H,1,5-9H2,2-4H3/t12-,13-,15-,19-,21-,22-/m1/s1
- InChI Key： UOYUDLWZKQVTAO-MHIONUQNSA-N
- SMILES： O1[C@@H]2CC([C@]3(C1)C(=C(C([C@]14[C@@H](C(=C)[C@H](CC[C@H]13)C4)OC(C)=O)=O)O)C2(C)C)=O
Computed Properties
- Exact Mass: 386.173
- Monoisotopic Mass: 386.173
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 28
- Rotatable Bond Count: 2
- Complexity: 882
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 6
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 89.9
- XLogP3: 1.1
Experimental Properties
- Density: 1.34
- Boiling Point: 572°Cat760mmHg
- Flash Point: 200.6°C
- Refractive Index: 1.595
- pka: 8.18±0.60(Predicted)
coetsoidin A Related Literature
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Jing Yu,Yu-Qi Lyu,Jiapeng Liu,Mohammed B. Effat,Junxiong Wu J. Mater. Chem. A, 2019,7, 17995-18002
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Chen-Yu Chien,Sheng-Sheng Yu Chem. Commun., 2020,56, 11949-11952
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Long Deng,Qian Zou,Biao Liu,Wenhui Ye,Chengfei Zhuo,Li Chen,Ze-Yuan Deng,Ya-Wei Fan,Jing Li Food Funct., 2018,9, 4234-4245
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Maomao Hou,Fenglin Zhong,Qiu Jin,Enjiang Liu,Jie Feng,Tengyun Wang,Yue Gao RSC Adv., 2017,7, 34392-34400
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