(2S,5S)-9-dodec-1-ynyl-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one

Systemtic Name: (2S,5S)-9-dodec-1-ynyl-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one Openeye Name: (2S,5S)-9-dodec-1-ynyl-5-(hydroxymethyl)-2-isopropyl-1-methyl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one CAS Name: (2S,5S)-9-dodec-1-ynyl-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one IUPAC Name: (2S,5S)-9-dodec-1-ynyl-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one Traditional Name: (2S,5S)-9-dodec-1-ynyl-2-isopropyl-1-methyl-5-methylol-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one Formula: C27H42N2O2 MolecularWeight: 426.63458

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCC#CC1=CC2=C(CC(NC(=O)C(N2C)C(C)C)CO)C=C1

Isomeric SMILES

CCCCCCCCCCC#CC1=CC2=C(C[C@H](NC(=O)[C@@H](N2C)C(C)C)CO)C=C1

InChI

InChI=1S/C27H42N2O2/c1-5-6-7-8-9-10-11-12-13-14-15-22-16-17-23-19-24(20-30)28-27(31)26(21(2)3)29(4)25(23)18-22/h16-18,21,24,26,30H,5-13,19-20H2,1-4H3,(H,28,31)/t24-,26-/m0/s1