(1R,3'S,4S,6R,7R,11Z)-7-hydroxy-3',6,7,14-tetramethyl-2,9-dioxa-14-azaspiro[bicyclo[9.5.1]heptadecane-4,2'-oxiran]-11-ene-3,8,17-trione

• ChemBase ID: 207685
• Molecular Formular: C19H27NO7
• Molecular Mass: 381.42018
• Monoisotopic Mass: 381.17875221
• SMILES: [C@]12(O[C@H]1C)C(=O)O[C@H]1C(=O)C(=CCN(CC1)C)COC(=O)[C@@]([C@@H](C2)C)(O)C
• Canonical SMILES: CN1CC[C@H]2OC(=O)[C@]3(O[C@H]3C)C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)O)C
• InChI: InChI=1S/C19H27NO7/c1-11-9-19(12(2)27-19)17(23)26-14-6-8-20(4)7-5-13(15(14)21)10-25-16(22)18(11,3)24/h5,11-12,14,24H,6-10H2,1-4H3/b13-5-/t11-,12+,14-,18-,19+/m1/s1
• InChIKey: CZQLULNMKQAIQL-GZSSMBGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3'S,4S,6R,7R,11Z)-7-hydroxy-3',6,7,14-tetramethyl-2,9-dioxa-14-azaspiro[bicyclo[9.5.1]heptadecane-4,2'-oxiran]-11-ene-3,8,17-trione
• IUPAC Traditional name: (1R,3'S,4S,6R,7R,11Z)-7-hydroxy-3',6,7,14-tetramethyl-2,9-dioxa-14-azaspiro[bicyclo[9.5.1]heptadecane-4,2'-oxiran]-11-ene-3,8,17-trione

Database IDs

• PubChem SID: 164263595
• PubChem CID: 6438142

CALCULATED PROPERTIES

• Molar Refractivity: 95.5828 cm^3
• Polarizability: 37.852158 Å^3
• Polar Surface Area: 105.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 12.376014
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.52810746
• LogD (pH = 7.4): 0.78765553
• Log P: 0.91444355

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds