C45H69ClN8O14
质量核对：来源记录的单同位素质量与分子式一致（≤ 10 ppm）。 由分子式计算 980.462177。
(2r,3r)-n-[(2r,5r,8r,11r,12s,15s,18s,21r)-15-[(2s)-butan-2-yl]-5-[(3-chloro-4-hydroxyphenyl)methyl]-6,13,16,21-tetrahydroxy-2-[(1r)-1-hydroxyethyl]-8-isopropyl-4,11-dimethyl-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-3-hydroxy-2-{[(2s)-1-hydroxy-2-[(1-hydroxybutylidene)amino]propylidene]amino}butanimidic acid 收自 LOTUS。关联生物包括 Scytonema hofmanni、Scytonema hofmannii。来源库给出的结构类是「Cyclic peptides」。
学名照录来源库原文，不是重新做的分类鉴定。
SMILES
CCCC(O)=N[C@@H](C)C(O)=N[C@@H](C(O)=N[C@@H]1C(O)=N[C@@H]([C@@H](C)CC)C(O)=N[C@H]2CC[C@@H](O)N(C2=O)[C@H]([C@@H](C)O)C(=O)N(C)[C@H](Cc2ccc(O)c(Cl)c2)C(O)=N[C@H](C(C)C)C(=O)O[C@@H]1C)[C@@H](C)O
InChIKey
RZNSGXRXRHZJGF-RNJLSSSMSA-N
IUPAC
(2R,3R)-N-[(2R,5R,8R,11R,12S,15S,18S,21R)-15-[(2S)-butan-2-yl]-5-[(3-chloro-4-hydroxyphenyl)methyl]-6,13,16,21-tetrahydroxy-2-[(1R)-1-hydroxyethyl]-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-3-hydroxy-2-{[(2S)-1-hydroxy-2-[(1-hydroxybutylidene)amino]propylidene]amino}butanimidic acid
计算描述符（不是实验测定）: XLogP 2.01 · tPSA 343 · HBD 10 · HBA 21 · 原始分类 Cyclic peptides