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BRUCEANTIN (41451-75-6)

Identification
Name:BRUCEANTIN
Synonyms:2H-3,11c-(Epoxymethano)phenanthro(10,1-bc)pyran, picras-3-en-21-oic acid deriv. (9CI);Picras-3-en-21-oic acid, 15-[ (3,4-dimethyl-1-oxo-2-pentenyl)oxy]-13,20-epoxy-3,11, 12-trihydroxy-2,16-dioxo-, methyl ester, (11.beta.,12.alpha., 15.beta.(E))-;15-[(3,4-Dimethyl-1-oxo-2-pentenyl)oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxopicras-3-en-21-oic acid methyl ester;Picras-3-en-21-oic acid,15-[[(2E)-3,4-dimethyl-1-oxo-2- pentenyl]oxy]-13,20-epoxy-3,11,12-trihydroxy- 2,16-dioxo-,methyl ester,(11a,12R,15a)-;2H-3, 11c- (Epoxymethano)phenanthro[10,1-bc]pyran, picras-3-en-21-oic acid deriv.;Quassinoid;Picras-3-en-21-oic acid, 15-((3,4-dimethyl-1-oxo-2-pentenyl)oxy)-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, methyl ester, (11beta,12alpha,15beta(E))- (9CI);Picras-3-en-21-oic acid, 15-[(3, 4-dimethyl-1-oxo-2-pentenyl)oxy]-13,20-epoxy-3,11,12-trihydroxy-2, 16-dioxo-, methyl ester, [11.beta.,12.alpha.,15.beta.(E)]-;Picras-3-en-21-oic acid, 15-[(3, 4-dimethyl-1-oxo-2-pentenyl)oxy]-13,20-epoxy-3,11,12-trihydroxy-2, 16-dioxo-, methyl ester [11.beta.,12.alpha.,15.beta.(E]-;BRUCEANTIN, 99%;Brucea Javanica Oil;
CAS:41451-75-6
Molecular Formula: C28H36O11
Molecular Weight: 548.64
InChI: InChI=1/C28H36O11/c1-11(2)12(3)7-17(30)39-20-22-27-10-37-28(22,25(35)36-6)23(33)19(32)21(27)26(5)9-15(29)18(31)13(4)14(26)8-16(27)38-24(20)34/h7,11,14,16,19-23,31-33H,8-10H2,1-6H3/b12-7+/t14-,16+,19+,20+,21+,22+,23-,26-,27+,28+/m0/s1
Molecular Structure: (C28H36O11) 2H-3,11c-(Epoxymethano)phenanthro(10,1-bc)pyran, picras-3-en-21-oic acid deriv. (9CI);Picras-3-en-21...
Properties
Flash Point: 239.4°C
Boiling Point: 731°Cat760mmHg
Density:1.41g/cm3
Refractive index:1.597
Specification:

Descriptors Computed from Structure about Bruceantin(CAS NO.41451-75-6) is:
Canonical SMILES: CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C(C)C)(OC5)C(=O)OC)O)O)C)O
Isomeric SMILES: CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@H]([C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)C)(OC5)C(=O)OC)O)O)C)O
InChI: InChI=1S/C28H36O11/c1-11(2)12(3)7-17(30)39-20-22-27-10-37-28(22,25(35)36-6)23(33)19(32)21(27)26(5)9-15(29)18(31)13(4)14(26)8-16(27)38-24(20)34/h7,11,14,16,19-23,31-33H,8-10H2,1-6H3/b12-7+/t14-,16+,19+,20+,21+,22+,23+,26-,27+,28+/m0/s1
InChIKey: IRQXZTBHNKVIRL-BGGBRGOYSA-N

Flash Point: 239.4°C
Safety Data
 

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