2-epi-Cucurbitacin B
HIT218847225
sdf文件结构编辑类似物检索
HIT ID: HIT218847225
Cas No: 59015-72-4
分子式: C32H46O8
分子量: 558.712
常用名: 2-epi-Cucurbitacin B
氢键受体数 (HBA):
氢键供体数 (HBD):
LogP:
IUPAC: (3E,6R)-6-[(1R,2R,3aS,3bS,8R,9aR,9bR,11aR)-2,8-dihydroxy-3a,6,6,9b,11a-pentamethyl-7,10-dioxo-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl acetate
IUPAC: (3E,6R)-6-[(1R,2R,3aS,3bS,8R,9aR,9bR,11aR)-2,8-dihydroxy-3a,6,6,9b,11a-pentamethyl-7,10-dioxo-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl acetate
SMILES: [H][C@@]1([C@H](O)C[C@@]2(C)[C@]3([H])CC=C4[C@@]([H])(C[C@@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C)[C@@](C)(O)C(=O)\C=C\C(C)(C)OC(C)=O
SMILES: [H][C@@]1([C@H](O)C[C@@]2(C)[C@]3([H])CC=C4[C@@]([H])(C[C@@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C)[C@@](C)(O)C(=O)\C=C\C(C)(C)OC(C)=O
InChI key: IXQKXEUSCPEQRD-PBMNGLKCSA-N
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