Cas no 350590-46-4 (Royleanonic acid)
Royleanonic acid structure
Product Name:Royleanonic acid
CAS No:350590-46-4
MF:C20H26O5
MW:346.417446613312
CID:6644269
PubChem ID:10382993
Update Time:2024-03-02
Royleanonic acid Chemical and Physical Properties
Names and Identifiers
-
- Royleanonic acid
- UNII-0JU1WG030T
- 4a(2H)-Phenanthrenecarboxylic acid, 1,3,4,5,8,9,10,10a-octahydro-6-hydroxy-1,1-dimethyl-7-(1-methylethyl)-5,8-dioxo-, (4aR,10aS)-
- Q27236874
- 11,14-Dioxopisiferic acid
- SCHEMBL13423517
- 0JU1WG030T
- 350590-46-4
-
- Inchi： 1S/C20H26O5/c1-10(2)13-15(21)11-6-7-12-19(3,4)8-5-9-20(12,18(24)25)14(11)17(23)16(13)22/h10,12,21H,5-9H2,1-4H3,(H,24,25)/t12-,20+/m0/s1
- InChI Key： LFNJOAMWXNMXHJ-FKIZINRSSA-N
- SMILES： OC([C@@]12C3C(C(C(C(C)C)=C(C=3CC[C@H]1C(C)(C)CCC2)O)=O)=O)=O
Computed Properties
- Exact Mass: 346.17802393g/mol
- Monoisotopic Mass: 346.17802393g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 25
- Rotatable Bond Count: 2
- Complexity: 737
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 2
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 3
- Topological Polar Surface Area: 91.7?2
Royleanonic acid Related Literature
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J. Matthew Kurley,Phillip W. Halstenberg,Abbey McAlister,Stephen Raiman,Richard T. Mayes RSC Adv., 2019,9, 25602-25608
-
Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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