Cas no 4668-74-0 ((1beta,11beta,12alpha)-1,11,12-trihydroxypicras-3-ene-2,16-dione)
4668-74-0 structure
Product Name:(1beta,11beta,12alpha)-1,11,12-trihydroxypicras-3-ene-2,16-dione
CAS No:4668-74-0
MF:C20H28O6
MW:364.432726860046
CID:1517777
PubChem ID:12304890
Update Time:2025-04-21
(1beta,11beta,12alpha)-1,11,12-trihydroxypicras-3-ene-2,16-dione Chemical and Physical Properties
Names and Identifiers
-
- (1beta,11beta,12alpha)-1,11,12-trihydroxypicras-3-ene-2,16-dione
- (1β,11β,12α)-1,11,12-trihydroxypicras-3-ene-2,16-dione
- picras-3-ene-2,16-dione, 1,11,12-trihydroxy-, (1β,11β,12α)-
- LogP
- 1β,11β,12α-Trihydroxypicras-3-ene-2,16-dione
- Klaineanone
- SCHEMBL16681315
- Phenanthro(10,1-bc)pyran-5,10-dione, 1,2,3,3abeta,4,6abeta,7,7aalpha,11,11a,11balpha,11c-dodecahydro-1beta,2alpha,11beta-trihydroxy-3alpha,8,11abeta,11cbeta-tetramethyl-
- 1,2,3,3Abeta,4,6abeta,7,7aalpha,11,11a,11balpha,11c-dodecahydro-1beta,2alpha,11beta-trihydroxy-3alpha,8,11abeta,11cbeta-tetramethylphenanthro(10,1-bc)pyran-5,10-dione
- DTXSID10196903
- 4668-74-0
-
- Inchi： 1S/C20H28O6/c1-8-5-12(21)18(25)20(4)10(8)6-13-19(3)11(7-14(22)26-13)9(2)15(23)16(24)17(19)20/h5,9-11,13,15-18,23-25H,6-7H2,1-4H3/t9-,10+,11+,13-,15-,16+,17+,18-,19-,20+/m1/s1
- InChI Key： WJMXTGAXNJDIRW-IKRQWABHSA-N
- SMILES： O1C(C[C@H]2[C@@H](C)[C@H]([C@@H]([C@@H]3[C@@]4(C)[C@@H](C(C=C(C)[C@@H]4C[C@@H]1[C@]32C)=O)O)O)O)=O
Computed Properties
- Exact Mass: 364.18858861g/mol
- Monoisotopic Mass: 364.18858861g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 26
- Rotatable Bond Count: 0
- Complexity: 700
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 10
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 0.6
- Topological Polar Surface Area: 104?2
(1beta,11beta,12alpha)-1,11,12-trihydroxypicras-3-ene-2,16-dione Related Literature
-
Bo Cao,Yin Wei Chem. Commun., 2018,54, 2870-2873
-
Yang Chen,Di Zhou,Zheyi Meng,Jin Zhai Chem. Commun., 2016,52, 10020-10023
-
Juan J. Sánchez,Miguel López-Haro,Juan C. Hernández-Garrido,Ginesa Blanco,Miguel A. Cauqui,José M. Rodríguez-Izquierdo,José A. Pérez-Omil,José J. Calvino,María P. Yeste J. Mater. Chem. A, 2019,7, 8993-9003
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