Cas no 78338-24-6 ( )
structure
Product Name:
CAS No:78338-24-6
MF:C28H36O12
MW:564.578249931335
CID:984180
PubChem ID:54612217
Update Time:2025-04-20
Chemical and Physical Properties
Names and Identifiers
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- MC-31-BC
- NSC-317018
- DTXSID70715513
- NSC317018
- BRUCEANTIN-5'-OL
- Picras-3-en-21-oic acid,20-epoxy-3,11,12-trihydroxy-15-[(5-hydroxy-3,4-dimethyl-1-oxo-2-pentenyl)oxy]-2,16-dioxo-, methyl ester, [11.beta.,12.alpha.,15.beta.(E)]-
- 78338-24-6
- methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10,15,16-trihydroxy-3-[(E)-5-hydroxy-3,4-dimethylpent-2-enoyl]oxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
-
-
- Inchi： 1S/C28H36O12/c1-11(12(2)9-29)6-17(31)40-20-22-27-10-38-28(22,25(36)37-5)23(34)19(33)21(27)26(4)8-15(30)18(32)13(3)14(26)7-16(27)39-24(20)35/h6,12,14,16,19-23,29,32-34H,7-10H2,1-5H3/b11-6+/t12?,14-,16+,19+,20+,21+,22+,23-,26-,27+,28-/m0/s1
- InChI Key： WIFFRCHCBNUDBV-GOPQIHQISA-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)OC(/C=C(\C)/C(C)CO)=O)O)O)=O)O
Computed Properties
- Exact Mass: 564.22067658g/mol
- Monoisotopic Mass: 564.22067658g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 4
- Hydrogen Bond Acceptor Count: 12
- Heavy Atom Count: 40
- Rotatable Bond Count: 7
- Complexity: 1220
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 10
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 1
- Undefined Bond Stereocenter Count: 0
- XLogP3: 0.4
- Topological Polar Surface Area: 186?2
Related Literature
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Cheng Fang,Jinjian Wu,Zahra Sobhani,Md. Al Amin,Youhong Tang Anal. Methods, 2019,11, 163-170
-
Piotr Szcze?niak,Sebastian Stecko RSC Adv., 2015,5, 30882-30888
-
Raheleh Torabi,Hedayatollah Ghourchian,Massoud Amanlou Org. Biomol. Chem., 2016,14, 8141-8153
-
Jing Chen,Yu Shao,Danzhen Li J. Mater. Chem. A, 2017,5, 937-941
-
Marta Liras,Isabel Quijada-Garrido,Marta Palacios-Cuesta,Sonia Mu?oz-Durieux,Olga García Polym. Chem., 2014,5, 433-442
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