methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-({5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8(13),9,11,16,18-hexaen-17-yl}oxy)oxane-2-carboxylate

• ChemBase ID: 170944
• Molecular Formular: C30H35N3O10
• Molecular Mass: 597.613
• Monoisotopic Mass: 597.23224434
• SMILES: N12C(c3c(Cc4c1ncc(c4)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)C(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C)cccc3)CN(CC2)C
• Canonical SMILES: COC(=O)[C@@H]1O[C@@H](Oc2cnc3c(c2)Cc2ccccc2C2N3CCN(C2)C)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C30H35N3O10/c1-16(34)39-24-25(40-17(2)35)27(41-18(3)36)30(43-26(24)29(37)38-5)42-21-13-20-12-19-8-6-7-9-22(19)23-15-32(4)10-11-33(23)28(20)31-14-21/h6-9,13-14,23-27,30H,10-12,15H2,1-5H3/t23?,24-,25-,26-,27+,30+/m0/s1
• InChIKey: QGEFHCWNPPXYSE-KIQNLSDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-({5-methyl-2,5,19-triazatetracyclo[13.4.0.0^2,^7.0^8,^1^3]nonadeca-1(15),8(13),9,11,16,18-hexaen-17-yl}oxy)oxane-2-carboxylate
• IUPAC Traditional name: methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-({5-methyl-2,5,19-triazatetracyclo[13.4.0.0^2,^7.0^8,^1^3]nonadeca-1(15),8(13),9,11,16,18-hexaen-17-yl}oxy)oxane-2-carboxylate
• Synonyms: 8-Hydroxy Mirtazapine 2,3,4-Triacetate-β-D-glucopyranuronic Acid Methyl Ester

Database IDs

• PubChem SID: 164226854
• PubChem CID: 71749199

CALCULATED PROPERTIES

• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 1.2977909
• LogD (pH = 7.4): 2.3691134
• Log P: 2.4258943
• Molar Refractivity: 148.8716 cm^3
• Polarizability: 58.998634 Å^3
• Polar Surface Area: 143.03 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate

DETAILS

Toronto Research Chemicals - H948480

Used in the synthesis of Mirtazapine (M365000) metabolite.