Cucurbitacin I
HIT212661716
sdf文件结构编辑类似物检索
HIT ID: HIT212661716
Cas No: 2222-07-3
分子式: C30H42O7
分子量: 514.659
常用名: Cucurbitacin I
氢键受体数 (HBA): 7
氢键供体数 (HBD): 4
LogP: 3.0421913
IUPAC: (1R,2R,3aS,3bS,9aR,9bR,11aR)-1-[(2R,4E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,8-dihydroxy-3a,6,6,9b,11a-pentamethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-7,10-dione
IUPAC: (1R,2R,3aS,3bS,9aR,9bR,11aR)-1-[(2R,4E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,8-dihydroxy-3a,6,6,9b,11a-pentamethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-7,10-dione
SMILES: [H][C@@]12CC=C3[C@@]([H])(C=C(O)C(=O)C3(C)C)[C@]1(C)C(=O)C[C@]1(C)[C@H]([C@H](O)C[C@@]21C)[C@@](C)(O)C(=O)\C=C\C(C)(C)O |c:3,t:7|
SMILES: [H][C@@]12CC=C3[C@@]([H])(C=C(O)C(=O)C3(C)C)[C@]1(C)C(=O)C[C@]1(C)[C@H]([C@H](O)C[C@@]21C)[C@@](C)(O)C(=O)\C=C\C(C)(C)O |c:3,t:7|
InChI key: NISPVUDLMHQFRQ-MKIKIEMVSA-N
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