(1R,4Z,6S,7R,11S,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.0^{14,17}]heptadecane-3,8-dione

• ChemBase ID: 54832
• Molecular Formular: C18H27NO5
• Molecular Mass: 337.41068
• Monoisotopic Mass: 337.18892297
• SMILES: [C@H]12N3CC[C@H]1OC(=O)/C(=C\C)/C[C@@H]([C@](C(=O)OC[C@H]2CC3)(O)C)C
• Canonical SMILES: C/C=C\1/C[C@H](C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CCN3CC2
• InChI: InChI=1S/C18H27NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4,11,13-15,22H,5-10H2,1-3H3/b12-4-/t11-,13+,14+,15+,18+/m0/s1
• InChIKey: BTHCJHQOYFUIMG-BQSAVQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4Z,6S,7R,11S,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.0^{14,17}]heptadecane-3,8-dione
• IUPAC Traditional name: (1R,4Z,6S,7R,11S,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.0^{14,17}]heptadecane-3,8-dione
• Synonyms: 12-Hydroxy-1,2-dihydrosenecionan-11,16-dione

Database IDs

• CAS Number: 480-78-4
• MDL Number: MFCD01699075
• PubChem SID: 162059595
• PubChem CID: 20055003

CALCULATED PROPERTIES

• Acid pKa: 12.37249
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4944031
• LogD (pH = 7.4): 0.103853315
• Log P: 1.7012302
• Molar Refractivity: 88.8428 cm^3
• Polarizability: 35.17011 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false