Bryostatin 3
HIT212708642
sdf文件结构编辑类似物检索
HIT ID: HIT212708642
Cas No: 143370-84-7
分子式: C46H64O17
分子量: 889.001
常用名: Bryostatin 3
氢键受体数 (HBA): 12
氢键供体数 (HBD): 4
LogP: 4.639571
IUPAC: (1S,3Z,5R,7Z,9S,11S,13S,15R,17R,21R,23R,24S,29S)-13-(acetyloxy)-1,11,17-trihydroxy-21-[(1R)-1-hydroxyethyl]-7-(2-methoxy-2-oxoethylidene)-2,2,12,12-tetramethyl-19,26-dioxo-20,25,30,31,32-pentaoxapentacyclo[21.6.1.1^{5,9}.1^{11,15}.0^{24,28}]dotriaconta-3,27-dien-29-yl (2E,4E)-octa-2,4-dienoate
IUPAC: (1S,3Z,5R,7Z,9S,11S,13S,15R,17R,21R,23R,24S,29S)-13-(acetyloxy)-1,11,17-trihydroxy-21-[(1R)-1-hydroxyethyl]-7-(2-methoxy-2-oxoethylidene)-2,2,12,12-tetramethyl-19,26-dioxo-20,25,30,31,32-pentaoxapentacyclo[21.6.1.1^{5,9}.1^{11,15}.0^{24,28}]dotriaconta-3,27-dien-29-yl (2E,4E)-octa-2,4-dienoate
SMILES: CCC\C=C\C=C\C(=O)O[C@H]1C2=CC(=O)O[C@@H]2[C@H]2C[C@@H](OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]4C\C(C[C@@H](O4)\C=C/C(C)(C)[C@]1(O)O2)=C\C(=O)OC)O3)[C@@H](C)O |c:48,t:11|
SMILES: CCC\C=C\C=C\C(=O)O[C@H]1C2=CC(=O)O[C@@H]2[C@H]2C[C@@H](OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]4C\C(C[C@@H](O4)\C=C/C(C)(C)[C@]1(O)O2)=C\C(=O)OC)O3)[C@@H](C)O |c:48,t:11|
InChI key: BSNHYLUEHJOXFN-HBUIWOJHSA-N
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