C52H74N8O13S
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 1050.509606。
(2s,3s)-n-[(1s)-1-{[(2s,5s,8s,11r,12s,15e,18s,21r)-2-benzyl-15-ethylidene-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-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]-c-hydroxycarbonimidoyl}-3-methanesulfinylpropyl]-2-[(1-hydroxybutylidene)amino]-3-methylpentanimidic acid 收自 LOTUS。关联生物包括 Symploca hydnoides。
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](N=C(O)[C@H](CC[S+](C)[O-])N=C(O)[C@@H](N=C(O)CCC)[C@@H](C)CC)[C@@H](C)OC(=O)[C@H](C(C)C)N=C(O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H](CC[C@H]2O)N=C1O
InChIKey
ZXPCHASEFBWLAG-FCJNRRSWSA-N
CAS
IUPAC
(2S,3S)-N-[(1S)-1-{[(2S,5S,8S,11R,12S,15E,18S,21R)-2-benzyl-15-ethylidene-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-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]-C-hydroxycarbonimidoyl}-3-methanesulfinylpropyl]-2-[(1-hydroxybutylidene)amino]-3-methylpentanimidic acid
计算描述符（不是实验测定）: XLogP 3.23 · tPSA 326 · HBD 8 · HBA 20