Peniciside
HIT102503207
sdf文件结构编辑类似物检索
HIT ID: HIT102503207
Cas No: 1367350-29-5
分子式: C38H62O10
分子量: 678.904
常用名: Peniciside
氢键受体数 (HBA): 9
氢键供体数 (HBD): 6
LogP: 2.68
IUPAC: 1,2-dihydroxy-3a,5a,8,8,11a,13a-hexamethyl-3-(propan-2-yl)-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,3H,3aH,4H,5H,5aH,5bH,6H,7H,7aH,8H,9H,10H,11H,11aH,13H,13aH,13bH-cyclopenta[a]chrysen-10-yl acetate
IUPAC: 1,2-dihydroxy-3a,5a,8,8,11a,13a-hexamethyl-3-(propan-2-yl)-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,3H,3aH,4H,5H,5aH,5bH,6H,7H,7aH,8H,9H,10H,11H,11aH,13H,13aH,13bH-cyclopenta[a]chrysen-10-yl acetate
SMILES: CC(C)C1C(O)C(O)C2C1(C)CCC1(C)C3CCC4C(C)(C)C(OC5OC(CO)C(O)C(O)C5O)C(CC4(C)C3=CCC21C)OC(C)=O |c:43|
SMILES: CC(C)C1C(O)C(O)C2C1(C)CCC1(C)C3CCC4C(C)(C)C(OC5OC(CO)C(O)C(O)C5O)C(CC4(C)C3=CCC21C)OC(C)=O |c:43|
InChI key: IFFDZLRWLNUFOX-UHFFFAOYSA-N
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