Name: DM21-L-G
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT219251200
Cas No:2243689-87-2
常用名:DM21-L-G
IUPAC:4-{3-[(3-{[(1S)-1-{[(1R)-1-{[(1S)-1-({[(5-{[(2S)-1-{[(1S,2R,3S,5S,6S,16Z,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^{10,14}.0^{3,5}]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy}-1-oxopropan-2-yl](methyl)carbamoyl}pentyl)sulfanyl]methyl}carbamoyl)ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}propyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl}butanoic acid
IUPAC:4-{3-[(3-{[(1S)-1-{[(1R)-1-{[(1S)-1-({[(5-{[(2S)-1-{[(1S,2R,3S,5S,6S,16Z,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^{10,14}.0^{3,5}]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy}-1-oxopropan-2-yl](methyl)carbamoyl}pentyl)sulfanyl]methyl}carbamoyl)ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}propyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl}butanoic acid
InChI key:WTQFFNBCMMGNDV-QUEFJZTRSA-N

分子式:C60H87ClN8O18S2
分子量:1307.96
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@@]12O[C@@]1(C)[C@H](CC(=O)N(C)c1cc(C\C(C)=C/C=C/[C@@H](OC)[C@@]3(O)C[C@]([H])(OC(=O)N3)[C@H]2C)cc(OC)c1Cl)OC(=O)[C@H](C)N(C)C(=O)CCCCCSCNC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)CCCSC1CC(=O)N(CCCC(O)=O)C1=O
SMILES:[H][C@@]12O[C@@]1(C)[C@H](CC(=O)N(C)c1cc(C\C(C)=C/C=C/[C@@H](OC)[C@@]3(O)C[C@]([H])(OC(=O)N3)[C@H]2C)cc(OC)c1Cl)OC(=O)[C@H](C)N(C)C(=O)CCCCCSCNC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)CCCSC1CC(=O)N(CCCC(O)=O)C1=O

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