Withanoside VI
HIT103264083
sdf文件结构编辑类似物检索
HIT ID: HIT103264083
Cas No: 362472-82-0
分子式: C40H62O15
分子量: 782.921
常用名: Withanoside VI
氢键受体数 (HBA): 14
氢键供体数 (HBD): 9
LogP: -0.195
IUPAC: 6-[1-hydroxy-1-(9-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl)ethyl]-3,4-dimethyl-5,6-dihydro-2H-pyran-2-one
IUPAC: 6-[1-hydroxy-1-(9-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl)ethyl]-3,4-dimethyl-5,6-dihydro-2H-pyran-2-one
SMILES: CC1=C(C)C(=O)OC(C1)C(C)(O)C1CCC2C3CC=C4CC(CC(O)C4(C)C3CCC12C)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O |c:1,t:19|
SMILES: CC1=C(C)C(=O)OC(C1)C(C)(O)C1CCC2C3CC=C4CC(CC(O)C4(C)C3CCC12C)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O |c:1,t:19|
InChI key: MKCYAASFWFGIJK-UHFFFAOYSA-N
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