Cas no 53663-03-9 (Picras-3-en-21-oicacid, 15-(acetyloxy)-13,20-epoxy-1,11,12-trihydroxy-2,16-dioxo-, methyl ester,(1b,11b,12a,15b)-)
53663-03-9 structure
Product Name:Picras-3-en-21-oicacid, 15-(acetyloxy)-13,20-epoxy-1,11,12-trihydroxy-2,16-dioxo-, methyl ester,(1b,11b,12a,15b)-
CAS No:53663-03-9
MF:C23H28O11
MW:480.461828231812
CID:373348
PubChem ID:99530
Update Time:2025-04-19
Picras-3-en-21-oicacid, 15-(acetyloxy)-13,20-epoxy-1,11,12-trihydroxy-2,16-dioxo-, methyl ester,(1b,11b,12a,15b)- Chemical and Physical Properties
Names and Identifiers
-
- Picras-3-en-21-oicacid, 15-(acetyloxy)-13,20-epoxy-1,11,12-trihydroxy-2,16-dioxo-, methyl ester,(1b,11b,12a,15b)-
- isobrucein B
- ISOBRUCEINE B
- isobrucein-B
- ISOBRUCEINE-B
- NSC 238181
- NSC-238181
- Picras-3-en-21-oic acid, 15-(acetyloxy)-13,20-epoxy-1,11,12-trihydroxy-2,16-dioxo-, methyl ester, (1beta,11beta,12alpha,15beta)-
- AC1L40YM
- CHEMBL475082
- methyl (1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17S)-3-acetyloxy-12,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
- Q27106964
- 53663-03-9
- CHEBI:5988
- C08770
- DTXSID80968432
- methyl 15-(acetyloxy)-1,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate
- NSC238181
-
- Inchi： 1S/C23H28O11/c1-8-5-11(25)17(27)21(3)10(8)6-12-22-7-32-23(20(30)31-4,18(28)13(26)15(21)22)16(22)14(19(29)34-12)33-9(2)24/h5,10,12-18,26-28H,6-7H2,1-4H3/t10-,12+,13+,14+,15+,16+,17+,18-,21-,22+,23-/m0/s1
- InChI Key： WAYNIXHIORQRDI-RWLFMTGCSA-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(=O)OC)[C@@H]3[C@H](C(=O)O4)OC(C)=O)O)O)O)=O
Computed Properties
- Exact Mass: 480.16300
- Monoisotopic Mass: 480.16316171g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 11
- Heavy Atom Count: 34
- Rotatable Bond Count: 4
- Complexity: 1020
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 11
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: -1
- Topological Polar Surface Area: 166?2
Experimental Properties
- PSA: 165.89000
- LogP: -1.34420
Picras-3-en-21-oicacid, 15-(acetyloxy)-13,20-epoxy-1,11,12-trihydroxy-2,16-dioxo-, methyl ester,(1b,11b,12a,15b)- Related Literature
-
Li-Hua Gan,Rui Wu,Jian-Lei Tian,Patrick W. Fowler Phys. Chem. Chem. Phys., 2017,19, 419-425
-
Xiang Liu,Qian Sun,A. B. Djuri?i?,Maohai Xie,Baohu Dai,Jinyao Tang,Charles Surya,Changzhong Liao,Kaimin Shih RSC Adv., 2015,5, 100783-100789
-
Doug Ogrin,Laura H. van Poppel,Simon G. Bott,Andrew R. Barron Dalton Trans., 2004, 3689-3694
53663-03-9 (Picras-3-en-21-oicacid, 15-(acetyloxy)-13,20-epoxy-1,11,12-trihydroxy-2,16-dioxo-, methyl ester,(1b,11b,12a,15b)-) Related Products
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