HIT ID: HIT212658763
Cas No: 115074-43-6
分子式: C52H90CaO20
分子量: 1075.35
常用名: Mupirocin calcium hydrate
氢键受体数 (HBA): 8
氢键供体数 (HBD): 3
LogP: 2.4513257
IUPAC: calcium bis(9-{[(2E)-4-(3,4-dihydroxy-5-{[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl}oxan-2-yl)-3-methylbut-2-enoyl]oxy}nonanoate) dihydrate
IUPAC: calcium bis(9-{[(2E)-4-(3,4-dihydroxy-5-{[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl}oxan-2-yl)-3-methylbut-2-enoyl]oxy}nonanoate) dihydrate
SMILES: O.O.[Ca++].CC(O)C(C)C1OC1CC1COC(C\C(C)=C\C(=O)OCCCCCCCCC([O-])=O)C(O)C1O.CC(O)C(C)C1OC1CC1COC(C\C(C)=C\C(=O)OCCCCCCCCC([O-])=O)C(O)C1O
SMILES: O.O.[Ca++].CC(O)C(C)C1OC1CC1COC(C\C(C)=C\C(=O)OCCCCCCCCC([O-])=O)C(O)C1O.CC(O)C(C)C1OC1CC1COC(C\C(C)=C\C(=O)OCCCCCCCCC([O-])=O)C(O)C1O
InChI key: DDHVILIIHBIMQU-DFAKSDJVSA-L
