methyl (1S,5R,17R)-10,14-dimethoxy-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,13,15-pentaene-4-carboxylate

• ChemBase ID: 166590
• Molecular Formular: C20H21NO5
• Molecular Mass: 355.38444
• Monoisotopic Mass: 355.14197278
• SMILES: C12=C(C=C[C@@H]3[C@]41c1c(C[C@H]3N(CC4)C(=O)OC)ccc(c1O2)OC)OC
• Canonical SMILES: COC(=O)N1CC[C@@]23[C@@H]4[C@H]1Cc1c3c(OC2=C(C=C4)OC)c(cc1)OC
• InChI: InChI=1S/C20H21NO5/c1-23-14-6-4-11-10-13-12-5-7-15(24-2)18-20(12,16(11)17(14)26-18)8-9-21(13)19(22)25-3/h4-7,12-13H,8-10H2,1-3H3/t12-,13+,20-/m0/s1
• InChIKey: XNQFAMOFZAYWCG-RDXCRGQUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1S,5R,17R)-10,14-dimethoxy-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7(18),8,10,13,15-pentaene-4-carboxylate
• IUPAC Traditional name: methyl (1S,5R,17R)-10,14-dimethoxy-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7(18),8,10,13,15-pentaene-4-carboxylate
• Synonyms: (5α)-6,7,8,14-Tetradehydro-4,5-epoxy-3,6-dimethoxy Morphinan-17-carboxylic Acid Methyl Ester; N-Desmethyl Thebaine N-Carboxylic Acid Methyl Ester

Database IDs

• CAS Number: 220499-22-9
• PubChem SID: 162260723
• PubChem CID: 71315796

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2178568
• LogD (pH = 7.4): 1.2178568
• Log P: 1.2178568
• Molar Refractivity: 97.4289 cm^3
• Polarizability: 36.67947 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - D294335

Thebaine derivative.