Bruceine B

methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-acetyloxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate

Also Known As: Bruceine B|BRUCEIN B|HY-N3013|NP1413|methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-acetyloxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate|15beta-Acetoxy-13,20-epoxy-3,11beta,12alpha-trihydroxy-2,16-dioxopicras-3-en-21-oic acid methyl ester|Methyl (11beta,12alpha,15beta)-15-(acetyloxy)-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxopicras-3-en-21-oate|methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-(acetyloxy)-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.0^{1,6}.0^{2,17}.0^{8,13}]nonadec-9-ene-17-carboxylate|methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-(acetyloxy)-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate|methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-acetyloxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo(12.5.0.01,6.02,17.08,13)nonadec-9-ene-17-carboxylate|Picras-3-en-21-oic acid, 15-(acetyloxy)-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, methyl ester, (11.beta.,12.alpha.,15.beta.)-|Picras-3-en-21-oic acid, 15-(acetyloxy)-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, methyl ester, (11beta,12alpha,15beta)-

Molecular Formula	C23H28O11
Molecular Weight	480.16315 g/mol
LogP	-0.5
Topological Polar Surface Area	166.0 Ų
Hydrogen Bond Donors	3
Hydrogen Bond Acceptors	11
Rotatable Bonds	4
Exact Mass	480.16315
Monoisotopic Mass	480.16315
Heavy Atoms	34
Complexity	1030.0

Chemical Identifiers

CAS Number	30831-75-5
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)(OC5)C(=O)OC)O)O)C)O
InChIKey	YDWODLQEUPYKGJ-LZFWDZGBSA-N