C56H96N16O16
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 1248.719021。
[(3r,4r,7s,10r,13r,16r,19r,25r,28r,33as)-25-(3-carbamimidamidopropyl)-1,4,5,8,11,14,17,20,23-nonahydroxy-19-[2-(c-hydroxycarbonimidoyl)ethyl]-16,28-bis(c-hydroxycarbonimidoylmethyl)-7-isopropyl-10,27-dimethyl-26,29-dioxo-3-[(2s)-tetradecan-2-yl]-3h,4h,7h,10h,13h,16h,19h,22h,25h,28h,31h,32h,33h,33ah-pyrrolo[2,1-c]1,4,7,10,13,16,19,22,25,28-decaazacyclohentriacontan-13-yl]acetic acid 收自 LOTUS、COCONUT、NP Atlas、NPASS。关联生物包括 Calothrix fusca。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
CCCCCCCCCCCC[C@H](C)[C@H]1N=C(O)[C@@H]2CCCN2C(=O)[C@@H](CC(=N)O)N(C)C(=O)[C@@H](CCCNC(=N)N)N=C(O)CN=C(O)[C@@H](CCC(=N)O)N=C(O)[C@@H](CC(=N)O)N=C(O)[C@@H](CC(=O)O)N=C(O)[C@@H](C)N=C(O)[C@H](C(C)C)N=C(O)[C@@H]1O
InChIKey
UAZZFDUYHPLRJY-IXSJMJCZSA-N
PubChem 的 CAS 栏和 COCONUT 的 cas 格都没有号码。
IUPAC
2-[(3R,4R,7S,10R,13R,16R,19R,25R,28R,33aS)-25-(3-carbamimidamidopropyl)-1,4,5,8,11,14,17,20,23-nonahydroxy-19-[2-(C-hydroxycarbonimidoyl)ethyl]-16,28-bis[(C-hydroxycarbonimidoyl)methyl]-10,27-dimethyl-26,29-dioxo-7-(propan-2-yl)-3-[(2S)-tetradecan-2-yl]-3H,4H,7H,10H,13H,16H,19H,22H,25H,26H,27H,28H,29H,31H,32H,33H,33aH-pyrrolo[2,1-c]1,4,7,10,13,16,19,22,25,28-decaazacyclohentriacontan-13-yl]acetic acid
计算描述符（不是实验测定）: XLogP 3.73 · tPSA 553 · HBD 19 · HBA 32 · 原始分类 Cyclic peptides