Cas no 64356-67-8 (Picras-3-ene-2,16-dione,13,20-epoxy-1,11,12,14-tetrahydroxy-, (1b,11b,12a)- (9CI))
64356-67-8 structure
Product Name:Picras-3-ene-2,16-dione,13,20-epoxy-1,11,12,14-tetrahydroxy-, (1b,11b,12a)- (9CI)
CAS No:64356-67-8
MF:C20H26O8
MW:394.415647029877
CID:512149
PubChem ID:10475714
Update Time:2025-04-19
Picras-3-ene-2,16-dione,13,20-epoxy-1,11,12,14-tetrahydroxy-, (1b,11b,12a)- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Picras-3-ene-2,16-dione,13,20-epoxy-1,11,12,14-tetrahydroxy-, (1b,11b,12a)- (9CI)
- 13,20-Epoxy-1β,11β,12α,14-tetrahydroxypicras-3-ene-2,16-dione
- Samaderine E
- (1beta,11beta,12alpha)-1,11,12,14-tetrahydroxy-13,20-epoxypicras-3-ene-2,16-dione
- B619376K034
- CHEBI:66161
- NSC269442
- NSC-269442
- SAMADERINE (B619376K034)
- (1R,2S,6R,8S,12S,13S,14R,15R,16S,17R)-2,12,15,16-tetrahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione
- Q27134687
- DTXSID50440578
- 64356-67-8
-
- Inchi： 1S/C20H26O8/c1-8-4-10(21)15(24)17(2)9(8)5-11-19-7-27-18(3,16(25)13(23)14(17)19)20(19,26)6-12(22)28-11/h4,9,11,13-16,23-26H,5-7H2,1-3H3/t9-,11+,13+,14+,15+,16-,17-,18+,19+,20+/m0/s1
- InChI Key： MGGPOESVKAWHRB-KZOVRTNRSA-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@@]3(CC(=O)O4)O)O)O)O)=O
Computed Properties
- Exact Mass: 394.163
- Monoisotopic Mass: 394.163
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 4
- Hydrogen Bond Acceptor Count: 8
- Heavy Atom Count: 28
- Rotatable Bond Count: 0
- Complexity: 823
- 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
- Topological Polar Surface Area: 134A^2
- XLogP3: -1.9
Experimental Properties
- Density: 1.53
- Boiling Point: 673°Cat760mmHg
- Flash Point: 241.5°C
- Refractive Index: 1.649
- PSA: 133.52000
- LogP: -0.92400
Picras-3-ene-2,16-dione,13,20-epoxy-1,11,12,14-tetrahydroxy-, (1b,11b,12a)- (9CI) Related Literature
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James D. Kirkham,Patrick M. Delaney,George J. Ellames,Eleanor C. Row,Joseph P. A. Harrity Chem. Commun., 2010,46, 5154-5156
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M. Sheykhan,S. Khani,S. Shaabanzadeh,M. Joafshan Green Chem., 2017,19, 5940-5948
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R. M. Pemberton,J. P. Hart,T. T. Mottram Analyst, 2001,126, 1866-1871
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José M. Rivera,Mariana Martín-Hidalgo,Jean C. Rivera-Ríos Org. Biomol. Chem., 2012,10, 7562-7565
-
Suji Lee,Min Su Han Chem. Commun., 2021,57, 9450-9453
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