HIT ID: HIT218671880

Cas No: 1398-78-3

分子式: C38H54O13

分子量: 718.837

常用名: colocynthin, Cucurbitacin E-2-O-glucoside, 葫芦素E-2-O-葡萄糖苷

氢键受体数 (HBA):

氢键供体数 (HBD):

LogP:

IUPAC: (3E,6R)-6-[(1R,2R,3aS,3bS,9aR,9bR,11aR)-2-hydroxy-3a,6,6,9b,11a-pentamethyl-7,10-dioxo-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,3H,3aH,3bH,4H,6H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl acetate

SMILES: CC(=O)OC(C)(C)\C=C\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C

InChI key: QKEJRKXVLGOJMB-YYBMGDPWSA-N