Cas no 287186-09-8 (Genicunine A)
Genicunine A structure
Product Name:Genicunine A
CAS No:287186-09-8
MF:C22H35NO4
MW:377.517606973648
CID:5686807
PubChem ID:102007325
Update Time:2023-09-18
Genicunine A Chemical and Physical Properties
Names and Identifiers
-
- Aconitane-8,14,16-triol, 20-ethyl-1-methoxy-4-methyl-, (1α,14α,16α)-
- Genicunine A
- 287186-09-8
-
- Inchi： 1S/C22H35NO4/c1-4-23-10-20(2)6-5-16(27-3)22-12-7-11-14(24)9-21(26,17(12)18(11)25)13(19(22)23)8-15(20)22/h11-19,24-26H,4-10H2,1-3H3/t11-,12-,13+,14-,15-,16+,17-,18+,19-,20+,21+,22-/m1/s1
- InChI Key： HKGMHDMSESOCGT-YISBXEQFSA-N
- SMILES： O[C@]12C[C@H]([C@@H]3[C@@H]([C@H]1[C@@H](C3)[C@@]13[C@H](CC[C@@]4(C)CN(CC)[C@@H]1[C@@H]2C[C@@H]34)OC)O)O
Computed Properties
- Exact Mass: 377.25660860g/mol
- Monoisotopic Mass: 377.25660860g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 27
- Rotatable Bond Count: 2
- Complexity: 673
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 12
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1.1
- Topological Polar Surface Area: 73.2?2
Experimental Properties
- Density: 1.30±0.1 g/cm3(Predicted)
- Boiling Point: 531.5±50.0 °C(Predicted)
- pka: 13.85±0.70(Predicted)
Genicunine A Related Literature
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Yu-Nong Li,Liang-Nian He,Xian-Dong Lang,Xiao-Fang Liu,Shuai Zhang RSC Adv., 2014,4, 49995-50002
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Jialiang Yuan,Ran Dong,Yuan Li,Yang Liu,Zhuo Zheng,Yuxia Liu,Yan Sun,Benhe Zhong,Zhenguo Wu,Xiaodong Guo Chem. Commun., 2021,57, 13004-13007
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Li-Hua Gan,Rui Wu,Jian-Lei Tian,Patrick W. Fowler Phys. Chem. Chem. Phys., 2017,19, 419-425
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Yang Xu,Min Wang,Donghui Wei,Rongqiang Tian,Zheng Duan,Fran?ois Mathey Dalton Trans., 2019,48, 5523-5526
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Adeline Huiling Loo,Alessandra Bonanni,Martin Pumera Analyst, 2013,138, 467-471
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