(1S,5R,13R)-10,14-dimethoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7,9,11(18),14,16-pentaene hydrochloride

• ChemBase ID: 207366
• Molecular Formular: C19H22ClNO3
• Molecular Mass: 347.83588
• Monoisotopic Mass: 347.12882125
• SMILES: [C@]123C4=CC=C([C@@H]2Oc2c1c(C[C@H]4N(CC3)C)ccc2OC)OC.Cl
• Canonical SMILES: COC1=CC=C2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1OC.Cl
• InChI: InChI=1S/C19H21NO3.ClH/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20;/h4-7,13,18H,8-10H2,1-3H3;1H/t13-,18+,19+;/m1./s1
• InChIKey: KTFNLKDWNNDGLZ-JFYDKBSOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R,13R)-10,14-dimethoxy-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),14,16-pentaene hydrochloride
• IUPAC Traditional name: thebaine hydrochloride

Database IDs

• PubChem SID: 164263276
• PubChem CID: 5492618

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2559863
• LogD (pH = 7.4): 0.5094419
• Log P: 1.5322096
• Molar Refractivity: 90.6597 cm^3
• Polarizability: 34.35827 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Description: Diastereomers
• Classification: Rare Genuine Natural Compounds