HIT ID: HIT218801730

Cas No: T77948

分子式: C82H127N11O29

分子量: 1730.966

常用名: 6-{2-azatricyclo[10.4.0.0^{4,9}]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl}-N-[1-(2-{[3-(5-{[(2R,3R,4R,5R,6S)-3-acetamido-4,5,6-trihydroxyoxan-2-yl]oxy}pentanamido)propyl]carbamoyl}ethoxy)-3-(2-{[4-(5-{[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentanamido)butyl]carbamoyl}ethoxy)-2-[(2-{[3-(5-{[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentanamido)propyl]carbamoyl}ethoxy)methyl]propan-2-yl]-6-oxohexanamide, Tri-GalNAc-DBCO

氢键受体数 (HBA):

氢键供体数 (HBD):

LogP:

IUPAC: 6-{2-azatricyclo[10.4.0.0^{4,9}]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl}-N-[1-(2-{[3-(5-{[(2R,3R,4R,5R,6S)-3-acetamido-4,5,6-trihydroxyoxan-2-yl]oxy}pentanamido)propyl]carbamoyl}ethoxy)-3-(2-{[4-(5-{[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentanamido)butyl]carbamoyl}ethoxy)-2-[(2-{[3-(5-{[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentanamido)propyl]carbamoyl}ethoxy)methyl]propan-2-yl]-6-oxohexanamide

SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)O[C@H]1OCCCCC(=O)NCCCNC(=O)CCOCC(COCCC(=O)NCCCCNC(=O)CCCCOC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)(COCCC(=O)NCCCNC(=O)CCCCOC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)NC(=O)CCCCC(=O)N1Cc2ccccc2C#Cc2ccccc12

InChI key: ISYZBZJCCWCLTN-KLAVVYJXSA-N