(1R,2R,3S,5S,7R,8R,12R,13S,21R)-12-methyl-4-methylidene-14,19-dioxa-17-azaheptacyclo[10.7.2.22,5.02,7.08,18.08,21.013,17]tricosan-3-yl acetate

• ChemBase ID: 304257
• 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](C3)OC4N3[C@@H]2OCC3)[C@H](C(=C)[C@H](C1)CC5)OC(=O)C)C
• Canonical SMILES: CC(=O)O[C@H]1C(=C)[C@H]2CC[C@]31[C@H]1OC4[C@]5([C@@H]3C2)[C@H](C1)[C@@]([C@@H]1N4CCO1)(C)CCC5
• InChI: InChI=1S/C24H33NO4/c1-13-15-5-8-24(19(13)28-14(2)26)17(11-15)23-7-4-6-22(3)16(23)12-18(24)29-21(23)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: ZPELMDXCJZDIBP-ROOIXNJXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,3S,5S,7R,8R,12R,13S,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-3-yl acetate
• IUPAC Traditional name: (1R,2R,3S,5S,7R,8R,12R,13S,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-3-yl acetate
• Synonyms: Spiramine A

Database IDs

• CAS Number: 114531-28-1

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.046933
• LogD (pH = 7.4): 3.3173754
• Log P: 3.3221874
• Molar Refractivity: 106.0217 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: 98.5