C59H95N11O15
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 1197.700911。
(3s,6r,9r,12s,15s,18s,24r,28s,31e,35r,36as)-31-ethylidene-1,4,7,10,13,16,19,22,26,29,35-undecahydroxy-3-(2-hydroxyethyl)-28-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-9,18-bis(2-methylpropyl)-24-pentyl-12,15-bis(sec-butyl)-3h,6h,9h,12h,15h,18h,21h,24h,25h,28h,34h,35h,36h,36ah-pyrrolo[1,2-g]1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotetratriacontan-32-one 收自 LOTUS、COCONUT、NP Atlas、NPASS。关联生物包括 Lyngbya confervoides。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
C/C=C1/N=C(O)[C@H](CO)N=C(O)C[C@@H](CCCCC)N=C(O)CN=C(O)[C@H](CC(C)C)N=C(O)[C@H](C(C)CC)N=C(O)[C@H](C(C)CC)N=C(O)[C@@H](CC(C)C)N=C(O)[C@@H](Cc2ccc(O)cc2)N=C(O)[C@H](CCO)N=C(O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey
UCGPFEODLDUNCV-WYAKQIMPSA-N
PubChem 的 CAS 栏和 COCONUT 的 cas 格都没有号码。
IUPAC
(3S,6R,9R,12S,15S,18S,24R,28S,31E,35R,36aS)-12,15-bis(butan-2-yl)-31-ethylidene-1,4,7,10,13,16,19,22,26,29,35-undecahydroxy-3-(2-hydroxyethyl)-28-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-9,18-bis(2-methylpropyl)-24-pentyl-3H,6H,9H,12H,15H,18H,21H,24H,25H,28H,31H,32H,34H,35H,36H,36aH-pyrrolo[1,2-g]1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotetratriacontan-32-one
计算描述符（不是实验测定）: XLogP 4.99 · tPSA 427 · HBD 14 · HBA 25 · 原始分类 Cyclic peptides