ethyl (5S)-12-[(R)-[(2R, 3R,4 R,5R)-3,4-bis(acetyloxy)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2 h)-yl)tetrahydrofuran-2-yl](hydroxy)methyl]-3,6-dioxo-1-phenyl-5-[(1S)-1-(tetradecanoyloxy)ethyl]-2-oxa-4,7,11-triazatridecan-13-oate

HCID 86587960
ノート反応
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基本情報

標準SMILES
CCCCCCCCCCCCCC(=O)O[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCNC(C(=O)OCC)[C@@H](O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey
GKLBQXASVWQTTA-OXQWFUPFSA-N
分子式
C46H69N5O15
平均分子量
932.1 g/mol
単同位体質量
931.47901651

名称と識別子

優先名称
ethyl (5S)-12-[(R)-[(2R, 3R,4 R,5R)-3,4-bis(acetyloxy)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2 h)-yl)tetrahydrofuran-2-yl](hydroxy)methyl]-3,6-dioxo-1-phenyl-5-[(1S)-1-(tetradecanoyloxy)ethyl]-2-oxa-4,7,11-triazatridecan-13-oate
IUPAC
[(2S,3S)-4-[3-[[(1R)-1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-ethoxy-1-hydroxy-3-oxopropan-2-yl]amino]propylamino]-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl] tetradecanoate

名称と別名

GKLBQXASVWQTTA-OXQWFUPFSA-Nethyl (5S)-12-[(R)-[(2R, 3R,4 R,5R)-3,4-bis(acetyloxy)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2 h)-yl)tetrahydrofuran-2-yl](hydroxy)methyl]-3,6-dioxo-1-phenyl-5-[(1S)-1-(tetradecanoyloxy)ethyl]-2-oxa-4,7,11-triazatridecan-13-oateethyl (5S)-12-[(R)-[(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2 h)-yl)tetrahydrofuran-2-yl](hydroxy)methyl]-3,6-dioxo-1-phenyl-5-[(1S)-1-(tetradecanoyloxy)ethyl]-2-oxa-4,7,11-triazatridecan-13-oate

データベース識別子

PubChem CID
86587960

物性

構造計算による物性

XLogP
5.8
極性表面積
264 Ų
水素結合供与体数
5
水素結合受容体数
16
回転可能結合数
35
重原子数
66

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