C49H69ClO14
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 916.437585。
(1r,3s,5r,7s,9r,11s,12s,14s,16r,18s,20r,21z,24s,26r,28s,30r,31r,33s,35r,37s,42r,44s,46r,48s)-14-(3-chloro-2-oxopropyl)-12-hydroxy-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.0³,²⁶.0⁵,²⁴.0⁷,²⁰.0⁹,¹⁸.0¹¹,¹⁶.0³⁰,⁴⁸.0³³,⁴⁶.0³⁵,⁴⁴.0³⁷,⁴²]pentaconta-21,40-dien-39-one 收自 LOTUS、COCONUT、NPASS。关联生物包括 Gymnodinium breve、Karenia brevis。
学名照录来源库原文，不是重新做的分类鉴定。
SMILES
CC1=CC(=O)O[C@H]2C[C@H]3O[C@H]4C[C@@H](C)[C@H]5O[C@H]6C[C@H]7O[C@@]8(C)C/C=C\[C@H]9O[C@H]%10C[C@H]%11O[C@H](CC(=O)CCl)C[C@H](O)[C@]%11(C)O[C@@H]%10C[C@@H]9O[C@@H]8C[C@]7(C)O[C@]6(C)CC[C@@H]5O[C@@H]4C[C@]3(C)O[C@H]12
InChIKey
LLWZTLRNRYPFBO-MDNNOPBSSA-N
CAS
IUPAC
(1R,3S,5R,7S,9R,11S,12S,14S,16R,18S,20R,21Z,24S,26R,28S,30R,31R,33S,35R,37S,42R,44S,46R,48S)-14-(3-chloro-2-oxopropyl)-12-hydroxy-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.0³,²⁶.0⁵,²⁴.0⁷,²⁰.0⁹,¹⁸.0¹¹,¹⁶.0³⁰,⁴⁸.0³³,⁴⁶.0³⁵,⁴⁴.0³⁷,⁴²]pentaconta-21,40-dien-39-one
计算描述符（不是实验测定）: XLogP 3.52 · tPSA 156 · HBD 1 · HBA 14