(1S,2R,5S,7R,8R,12R,13S,20S,21R)-12-methyl-4-methylidene-14,19-dioxa-17-azaheptacyclo[10.7.2.22,5.02,7.08,18.08,21.013,17]tricosan-20-yl acetate

• ChemBase ID: 304261
• Molecular Formular: C24H33NO4
• Molecular Mass: 399.52312
• Monoisotopic Mass: 399.24095854
• SMILES: C1C[C@@]2([C@@H]3[C@@]4(C1)[C@H]1[C@]5([C@H]([C@H]3OC(=O)C)OC4N3[C@@H]2OCC3)CC(=C)[C@H](C1)CC5)C
• Canonical SMILES: CC(=O)O[C@@H]1[C@@H]2OC3[C@@]4([C@H]1[C@@](C)(CCC4)[C@@H]1N3CCO1)[C@H]1[C@@]32CC[C@H](C(=C)C3)C1
• InChI: InChI=1S/C24H33NO4/c1-13-12-23-8-5-15(13)11-16(23)24-7-4-6-22(3)18(24)17(28-14(2)26)19(23)29-21(24)25-9-10-27-20(22)25/h15-21H,1,4-12H2,2-3H3/t15-,16+,17-,18+,19+,20-,21?,22+,23+,24+/m0/s1
• InChIKey: HSZMQRORNAEJTB-YBUCERMMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,7R,8R,12R,13S,20S,21R)-12-methyl-4-methylidene-14,19-dioxa-17-azaheptacyclo[10.7.2.2^2,^5.0^2,^7.0^8,^1^8.0^8,^2^1.0^1^3,^1^7]tricosan-20-yl acetate
• IUPAC Traditional name: (1S,2R,5S,7R,8R,12R,13S,20S,21R)-12-methyl-4-methylidene-14,19-dioxa-17-azaheptacyclo[10.7.2.2^2,^5.0^2,^7.0^8,^1^8.0^8,^2^1.0^1^3,^1^7]tricosan-20-yl acetate
• Synonyms: Spiradine F

Database IDs

• CAS Number: 21040-64-2

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1045902
• LogD (pH = 7.4): 3.3948417
• Log P: 3.4001412
• Molar Refractivity: 105.9447 cm^3
• Polarizability: 43.275043 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 95.0