(1S,5R,13R,14S,17R)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraene-10,14-diol; methane; sulfuric acid

• ChemBase ID: 174804
• Molecular Formular: C18H25NO7S
• Molecular Mass: 399.4586
• Monoisotopic Mass: 399.13517315
• SMILES: c1(c2c3c(cc1)C[C@@H]1[C@H]4[C@@]3([C@H]([C@H](C=C4)O)O2)CCN1C)O.C.S(=O)(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O.C
• InChI: InChI=1S/C17H19NO3.CH4.H2O4S/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;;1-5(2,3)4/h2-5,10-11,13,16,19-20H,6-8H2,1H3;1H4;(H2,1,2,3,4)/t10-,11+,13-,16-,17-;;/m0../s1
• InChIKey: LYKGYYKTUWRTIM-ZGZIUUKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R,13R,14S,17R)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7(18),8,10,15-tetraene-10,14-diol; methane; sulfuric acid
• IUPAC Traditional name: methane; morph; sulfuric acid
• Synonyms: (5α,6α)-7,8-Didehydro-4,5-epoxy-17-methylmorphinan-3,6-diol Sulfate Hydrate; (-)-Morphine Sulfate Hydrate; Aguettant Sulfate Hydrate; Morphia Sulfate Hydrate; Morphina Sulfate Hydrate; Nepenthe Sulfate Hydrate; Ospalivina Sulfate Hydrate; Morphine Sulfate Pentahydrate USP

Database IDs

• CAS Number: 6211-15-0
• PubChem SID: 164230714
• PubChem CID: 71750835

CALCULATED PROPERTIES

• Acid pKa: 10.2556095
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0906866
• LogD (pH = 7.4): -0.60061675
• Log P: 0.8952108
• Molar Refractivity: 80.1224 cm^3
• Polarizability: 30.698988 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: >240°C (dec.)

Safety Information

• Storage Condition: Controlled Substance, -20°C Freezer

DETAILS

Toronto Research Chemicals - M652290

Principal alkaloid of opium.This is a controlled substance (opiate). Analgesic (narcotic).

REFERENCES

• Buchwald, M.E., et al.: J. Pharmacol. Exp. Ther., 71, 197 (1941)
• Muhtadi, F.J., et al.: Anal. Profiles Drug Subs., 17, 259 (1941)