N-[(4S,4aR,7R,8R,8aS)-4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-3-fluorobenzamide
AlkaPlorer ID: AK269599
Synonym: None
IUPAC Name: N-[(4S,4aR,7R,8R,8aS)-4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-3-fluorobenzamide
Structure
SMILES: CN(C)CCNC(=O)C[C@@H]1C2=C(C[C@@H]3[C@](C)(CO)[C@H](O)CC[C@]31C)SC(NC(=O)C1=CC=CC(F)=C1)=N2
InChI: InChI=1S/C27H37FN4O4S/c1-26-9-8-21(34)27(2,15-33)20(26)14-19-23(18(26)13-22(35)29-10-11-32(3)4)30-25(37-19)31-24(36)16-6-5-7-17(28)12-16/h5-7,12,18,20-21,33-34H,8-11,13-15H2,1-4H3,(H,29,35)(H,30,31,36)/t18-,20+,21-,26+,27+/m1/s1
InChIKey: HOZIPWOUWZEVQA-BWSFKYGTSA-N
Reference
Excretion of the pyrrolizidine alkaloid heliotrine in the urine and bile of sheep
PubChem CID: 11883126
Source
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Properties Information
Molecule Weight: 532.6820000000002
TPSA？: 114.79
MolLogP？: 3.0179
Number of H-Donors: 4
Number of H-Acceptors: 7
RingCount: 4
Activities Information
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