N-(Cyclohexylcarbonyl)-L-Alanine 11-Ester With 20,23-Didehydro-20,23-Dideoxo-20,23-Dihydroxyansatrienol A
[CAS# 80111-48-4]

Identification

• Name: N-(Cyclohexylcarbonyl)-L-Alanine 11-Ester With 20,23-Didehydro-20,23-Dideoxo-20,23-Dihydroxyansatrienol A
• Synonyms: (2R)-2-[(Cyclohexyl-Oxomethyl)Amino]Propanoic Acid [(4Z,6R,7R,8S,10Z,12Z,14Z,16R)-6,22,24-Trihydroxy-16-Methoxy-5,7-Dimethyl-18-Oxo-19-Azabicyclo[18.3.1]Tetracosa-1(23),4,10,12,14,20(24),21-Heptaen-8-Yl] Ester; (2R)-2-(Cyclohexanecarbonylamino)Propionic Acid [(4Z,6R,7R,8S,10Z,12Z,14Z,16R)-6,22,24-Trihydroxy-18-Keto-16-Methoxy-5,7-Dimethyl-19-Azabicyclo[18.3.1]Tetracosa-1(23),4,10,12,14,20(24),21-Heptaen-8-Yl] Ester; [(4Z,6R,7R,8S,10Z,12Z,14Z,16R)-6,22,24-Trihydroxy-16-Methoxy-5,7-Dimethyl-18-Oxo-19-Azabicyclo[18.3.1]Tetracosa-1(23),4,10,12,14,20(24),21-Heptaen-8-Yl] (2R)-2-(Cyclohexylcarbonylamino)Propanoate
• Molecular Formula: C₃₆H₅₀N₂O₈
• Molecular Weight: 638.80
• CAS Registry Number: 80111-48-4
• SMILES: [C@@H]3([C@@H](OC(=O)[C@H](NC(=O)C1CCCCC1)C)C\C=C/C=C\C=C/[C@H](OC)CC(=O)NC2=C(O)C(=CC(=C2)O)CC\C=C(/[C@@H]3O)C)C
• InChI: 1S/C36H50N2O8/c1-23-14-13-17-27-20-28(39)21-30(34(27)42)38-32(40)22-29(45-4)18-11-6-5-7-12-19-31(24(2)33(23)41)46-36(44)25(3)37-35(43)26-15-9-8-10-16-26/h5-7,11-12,14,18,20-21,24-26,29,31,33,39,41-42H,8-10,13,15-17,19,22H2,1-4H3,(H,37,43)(H,38,40)/b6-5-,12-7-,18-11-,23-14-/t24-,25+,29-,31-,33-/m0/s1
• InChIKey: VVJDHJZQBGWPEQ-UVDHFMOUSA-N

Properties

• Density: 1.219g/cm³ (Cal.)
• Boiling point: 834.549°C at 760 mmHg (Cal.)
• Flash point: 458.519°C (Cal.)