Deltaline
HIT212664489
sdf文件结构编辑类似物检索
HIT ID: HIT212664489
Cas No: 6836-11-9
分子式: C27H41NO8
分子量: 507.624
常用名: Deltaline
氢键受体数 (HBA): 8
氢键供体数 (HBD): 1
LogP: -0.029631667
IUPAC: (1R,2S,3S,4S,5R,6S,8R,12S,13S,16R,19S,20R,21S)-14-ethyl-2-hydroxy-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.1^{2,5}.0^{1,13}.0^{3,8}.0^{8,12}.0^{16,20}]docosan-21-yl acetate
IUPAC: (1R,2S,3S,4S,5R,6S,8R,12S,13S,16R,19S,20R,21S)-14-ethyl-2-hydroxy-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.1^{2,5}.0^{1,13}.0^{3,8}.0^{8,12}.0^{16,20}]docosan-21-yl acetate
SMILES: CCN1C[C@]2(C)CC[C@H](OC)[C@]34[C@@H]2[C@H](OC(C)=O)[C@@]2(OCO[C@@]22C[C@H](OC)[C@H]5C[C@]3(O)[C@@H]2[C@H]5OC)[C@@H]14 |TLB:2:35:12.13:22.29.31,5:4:11:13.18,6:4:11:13.18,8:11:2.3.4:13.18,14:13:2.3.4:11,19:18:2.3.4:11,21:22:28.29:32,25:24:28.29:32,THB:1:2:11:13.18,1:2:6.7.8:12,18:22:28.29:32,18:35:6.7.8:12,22:18:2.3.4:11,29:11:2.3.4:13.18|
SMILES: CCN1C[C@]2(C)CC[C@H](OC)[C@]34[C@@H]2[C@H](OC(C)=O)[C@@]2(OCO[C@@]22C[C@H](OC)[C@H]5C[C@]3(O)[C@@H]2[C@H]5OC)[C@@H]14 |TLB:2:35:12.13:22.29.31,5:4:11:13.18,6:4:11:13.18,8:11:2.3.4:13.18,14:13:2.3.4:11,19:18:2.3.4:11,21:22:28.29:32,25:24:28.29:32,THB:1:2:11:13.18,1:2:6.7.8:12,18:22:28.29:32,18:35:6.7.8:12,22:18:2.3.4:11,29:11:2.3.4:13.18|
InChI key: DTTPWCNKTMQMTE-JVGHYNJPSA-N
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