Cas no 35321-80-3 (Picras-3-ene-2,16-dione,13,20-epoxy-1,11,12-trihydroxy-15-[(2R)-2-methyl-1-oxobutoxy]-, (1b,11b,12a,15b)-)
![Picras-3-ene-2,16-dione,13,20-epoxy-1,11,12-trihydroxy-15-[(2R)-2-methyl-1-oxobutoxy]-, (1b,11b,12a,15b)- structure](https://ossimg.kuujia.com/scimg/35500/35321-80-3x500.png)
35321-80-3 structure
Product Name:Picras-3-ene-2,16-dione,13,20-epoxy-1,11,12-trihydroxy-15-[(2R)-2-methyl-1-oxobutoxy]-, (1b,11b,12a,15b)-
CAS No:35321-80-3
MF:C25H34O9
MW:478.532068729401
CID:308785
PubChem ID:441808
Update Time:2025-04-19
Picras-3-ene-2,16-dione,13,20-epoxy-1,11,12-trihydroxy-15-[(2R)-2-methyl-1-oxobutoxy]-, (1b,11b,12a,15b)- Chemical and Physical Properties
Names and Identifiers
-
- Picras-3-ene-2,16-dione,13,20-epoxy-1,11,12-trihydroxy-15-[(2R)-2-methyl-1-oxobutoxy]-, (1b,11b,12a,15b)-
- Picras-3-ene-2,16-dione, 13,20-epoxy-1,11,12- trihydroxy-15-(2-methyl-1-oxobutoxy)-,[1.β.,11.β.,12.α.,15.β.(R)]-
- (1beta,11beta,12alpha,15beta)-1,11,12-Trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-15-yl (2R)-2-methylbutanoate
- butanoic acid, 2-methyl-, (1beta,11beta,12alpha,15beta)-13,20-epoxy-1,11,12-trihydroxy-2,16-dioxopicras-3-en-15-yl ester, (2R)-
- (trihydroxy-trimethyl-dioxo-[?]yl) (2R)-2-methylbutanoate
- PICRAS-3-ENE-2,16-DIONE, 13,20-EPOXY-1,11,12-TRIHYDROXY-15-((2R)-2-METHYL-1-OXOBUTOXY)-, (1.BETA.,11.BETA.,12.ALPHA.,15.BETA.)-
- (1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17S)-12,15,16-trihydroxy-9,13,17-trimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.0{1,6}.0{2,17}.0{8,13}]nonadec-9-en-3-yl (2R)-2-methylbutanoate
- InChI=1/C25H34O9/c1-6-10(2)21(30)34-16-18-24(5)20(29)15(27)17-23(4)12(11(3)7-13(26)19(23)28)8-14(33-22(16)31)25(17,18)9-32-24/h7,10,12,14-20,27-29H,6,8-9H2,1-5H3/t10-,12+,14-,15-,16-,17-,18+,19-,20+,23+,24+,25-/m1/s1
- NSC-266494
- C08783
- (1beta,11beta,12alpha,15beta)-13,20-Epoxy-1,11,12-trihydroxy-15-[(2R)-2-methyl-1-oxobutoxy]picras-3-ene-2,16-dione
- Simalikalactone D
- 1,11,12-Trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-15-yl 2-methylbutanoate
- Simalikilactone D
- DTXSID40956754
- PICRAS-3-ENE-2,16-DIONE, 13,20-EPOXY-1,11,12-TRIHYDROXY-15-(2-METHYL-1-OXOBUTOXY)-,(1.BETA.,11.BETA.,12.ALPHA.,15.BETA.(R))-
- Picras-3-ene-2,16-dione, 13,20-epoxy-1,11,12-trihydroxy-15-[(2R)-2-methyl-1-oxobutoxy]-,[1.beta.,11.beta.,12.alpha.,15.beta.,]
- 7X8H7357FU
- (+)-Simalikalactone D
- 35321-80-3
- OKIKYYZNNZCZRX-UWGUCYGSSA-
- SCHEMBL1276685
- (+)-simalikalactone
- CHEMBL480882
- [(1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17R)-12,15,16-trihydroxy-9,13,17-trimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-3-yl] (2R)-2-methylbutanoate
- BDBM50478405
- CHEBI:66486
- Q27135088
- (1beta,11beta,12alpha,15betab)-1,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-15-yl (2R)-2-methylbutanoate
-
- Inchi： 1S/C25H34O9/c1-6-10(2)21(30)34-16-18-24(5)20(29)15(27)17-23(4)12(11(3)7-13(26)19(23)28)8-14(33-22(16)31)25(17,18)9-32-24/h7,10,12,14-20,27-29H,6,8-9H2,1-5H3/t10-,12+,14-,15-,16-,17-,18+,19-,20+,23+,24+,25-/m1/s1
- InChI Key： OKIKYYZNNZCZRX-UWGUCYGSSA-N
- SMILES： O1C[C@@]23[C@H]4C[C@H]5C(C)=CC([C@H]([C@]5(C)[C@H]2[C@H]([C@@H]([C@]1(C)[C@@H]3[C@H](C(=O)O4)OC([C@H](C)CC)=O)O)O)O)=O
Computed Properties
- Exact Mass: 478.22028266g/mol
- Monoisotopic Mass: 478.22028266g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 9
- Heavy Atom Count: 34
- Rotatable Bond Count: 4
- Complexity: 975
- 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: 0.6
- Topological Polar Surface Area: 140?2
Picras-3-ene-2,16-dione,13,20-epoxy-1,11,12-trihydroxy-15-[(2R)-2-methyl-1-oxobutoxy]-, (1b,11b,12a,15b)- Related Literature
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Manuel Jesús Chan-Bacab,Luis Manuel Pe?a-Rodríguez Nat. Prod. Rep. 2001 18 674
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Conrad V. Simoben,Fidele Ntie-Kang,Lydia L. Lifongo,Smith B. Babiaka,Wolfgang Sippl,Luc Meva'a Mbaze RSC Adv. 2014 4 40095
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Tony K. M. Shing,Xue Y. Zhu,Thomas C. W. Mak Chem. Commun. 1996 2369
-
Sianne Schwikkard,Fanie R. van Heerden Nat. Prod. Rep. 2002 19 675
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5. Synthesis of optically active tetracyclic quassinoid skeletonTony K. M. Shing,Ying Tang J. Chem. Soc. Perkin Trans. 1 1994 1625
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