(1S,5R,13R,14S,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7,9,11(18),15-tetraen-14-ol hydrobromide

• ChemBase ID: 199333
• Molecular Formular: C18H22BrNO3
• Molecular Mass: 380.27618
• Monoisotopic Mass: 379.07830557
• SMILES: [C@@]123c4c5O[C@H]2[C@H](C=C[C@H]1[C@@H](Cc4ccc5OC)N(CC3)C)O.Br
• Canonical SMILES: COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1O)C.Br
• InChI: InChI=1S/C18H21NO3.BrH/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;/h3-6,11-13,17,20H,7-9H2,1-2H3;1H/t11-,12+,13-,17-,18-;/m0./s1
• InChIKey: XOXNTPXYPCJBHI-FFHNEAJVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R,13R,14S,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7,9,11(18),15-tetraen-14-ol hydrobromide
• IUPAC Traditional name: codeine hydrobromide

Database IDs

• PubChem SID: 164255243
• PubChem CID: 5464192

CALCULATED PROPERTIES

• Acid pKa: 13.78274
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9427414
• LogD (pH = 7.4): -0.44837403
• Log P: 1.3429513
• Molar Refractivity: 84.6047 cm^3
• Polarizability: 32.610058 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HBr
• Classification: Rare Genuine Natural Compounds