(1R,4Z,7R,17R)-4-ethylidene-7-methyl-6-methylidene-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl acetate

• ChemBase ID: 304701
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: C\1(=C/C)/C(=O)O[C@H]2[C@H]3C(=CCN3CC2)COC(=O)[C@@](C(=C)C1)(OC(=O)C)C
• Canonical SMILES: C/C=C\1/CC(=C)[C@@](C)(OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3
• InChI: InChI=1S/C20H25NO6/c1-5-14-10-12(2)20(4,27-13(3)22)19(24)25-11-15-6-8-21-9-7-16(17(15)21)26-18(14)23/h5-6,16-17H,2,7-11H2,1,3-4H3/b14-5-/t16-,17-,20-/m1/s1
• InChIKey: CTCKXBIRQMSUIU-BYVYPXNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4Z,7R,17R)-4-ethylidene-7-methyl-6-methylidene-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.0^1^4,^1^7]heptadec-11-en-7-yl acetate
• IUPAC Traditional name: (1R,4Z,7R,17R)-4-ethylidene-7-methyl-6-methylidene-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.0^1^4,^1^7]heptadec-11-en-7-yl acetate
• Synonyms: 12-Acetylseneciphylline; Seneciphyllinine

Database IDs

• CAS Number: 90341-45-0

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.17518142
• LogD (pH = 7.4): 1.6265568
• Log P: 1.8152959
• Molar Refractivity: 98.2586 cm^3
• Polarizability: 38.524887 Å^3
• Polar Surface Area: 82.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil

Product Information

• Purity: 60.0