Cas no 25514-28-7 (Picras-3-en-21-oic acid,13,20-epoxy-3,11,12,15-tetrahydroxy-2,16-dioxo-, methyl ester, (11b,12a,15b)-)
25514-28-7 structure
Product Name:Picras-3-en-21-oic acid,13,20-epoxy-3,11,12,15-tetrahydroxy-2,16-dioxo-, methyl ester, (11b,12a,15b)-
CAS No:25514-28-7
MF:C21H26O10
MW:438.425147533417
CID:265167
PubChem ID:99531
Update Time:2025-04-19
Picras-3-en-21-oic acid,13,20-epoxy-3,11,12,15-tetrahydroxy-2,16-dioxo-, methyl ester, (11b,12a,15b)- Chemical and Physical Properties
Names and Identifiers
-
- Picras-3-en-21-oic acid,13,20-epoxy-3,11,12,15-tetrahydroxy-2,16-dioxo-, methyl ester, (11b,12a,15b)-
- BRUCEOLIDE
- Methyl (11beta,12alpha,15beta)-13,20-epoxy-3,11,12,15-tetrahydroxy-2,16-dioxopicras-3-en-21-oate
- Nsc 238185
- Picras-3-en-21-oic acid, 13,20-epoxy-3,11,12,15-tetrahydroxy-2,16-dioxo-, methyl ester, (11beta,12alpha,15beta)-
- CHEBI:65529
- 25514-28-7
- CHEMBL140588
- methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3,10,15,16-tetrahydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
- Q27133978
- DTXSID30948401
- YLWQKYSDNGHLAO-PWRINDRCSA-N
- Picras-3-en-21-oic acid, 13,20-epoxy-3,11,12,15-tetrahydroxy-2,16-dioxo-, methyl ester,(11beta,12alpha,15beta)-
- methyl (11beta,12alpha,15beta)-3,11,12,15-tetrahydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate
- NSC-238185
- NSC238185
-
- Inchi： 1S/C21H26O10/c1-7-8-4-10-20-6-30-21(18(28)29-3,15(20)13(25)17(27)31-10)16(26)12(24)14(20)19(8,2)5-9(22)11(7)23/h8,10,12-16,23-26H,4-6H2,1-3H3/t8-,10+,12+,13+,14+,15+,16-,19-,20+,21-/m0/s1
- InChI Key： YLWQKYSDNGHLAO-PWRINDRCSA-N
- SMILES： O1C[C@@]23[C@H]4C[C@H]5C(C)=C(C(C[C@]5(C)[C@H]2[C@H]([C@@H]([C@]1(C(=O)OC)[C@@H]3[C@H](C(=O)O4)O)O)O)=O)O
Computed Properties
- Exact Mass: 438.15300
- Monoisotopic Mass: 438.15259702g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 4
- Hydrogen Bond Acceptor Count: 10
- Heavy Atom Count: 31
- Rotatable Bond Count: 2
- Complexity: 927
- 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: -1.1
- Topological Polar Surface Area: 160?2
Experimental Properties
- PSA: 159.82000
- LogP: -1.00010
Picras-3-en-21-oic acid,13,20-epoxy-3,11,12,15-tetrahydroxy-2,16-dioxo-, methyl ester, (11b,12a,15b)- Related Literature
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1. Microbial transformations of natural antitumour agents. Part 15. Metabolism of bruceantin by Streptomyces griseusMillie M. Chien,John P. Rosazza J. Chem. Soc. Perkin Trans. 1 1981 1352
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Colin W. Wright Nat. Prod. Rep. 2010 27 961
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Sianne Schwikkard,Fanie R. van Heerden Nat. Prod. Rep. 2002 19 675
25514-28-7 (Picras-3-en-21-oic acid,13,20-epoxy-3,11,12,15-tetrahydroxy-2,16-dioxo-, methyl ester, (11b,12a,15b)-) Related Products
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