1-[(1R,5R,14S,17R)-10,14-dihydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7,9,11(18),15-tetraen-14-yl]ethan-1-one

• ChemBase ID: 816123
• Molecular Formular: C19H21NO4
• Molecular Mass: 327.37434
• Monoisotopic Mass: 327.14705816
• SMILES: CN1CC[C@]23C4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@]4(O)C(=O)C)ccc5O
• Canonical SMILES: CN1CC[C@@]23[C@@H]4[C@H]1Cc1c2c(OC3[C@](C=C4)(O)C(=O)C)c(cc1)O
• InChI: InChI=1S/C19H21NO4/c1-10(21)19(23)6-5-12-13-9-11-3-4-14(22)16-15(11)18(12,17(19)24-16)7-8-20(13)2/h3-6,12-13,17,22-23H,7-9H2,1-2H3/t12-,13+,17?,18+,19+/m0/s1
• InChIKey: MMYAHWMMNIFPHT-FPIPZTHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,5R,14S,17R)-10,14-dihydroxy-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-yl]ethan-1-one
• IUPAC Traditional name: 6-acetylmorphine
• Synonyms: 6-ACETYLMORPHINE

Database IDs

• CAS Number: 2784-73-8

CALCULATED PROPERTIES

• Acid pKa: 10.103081
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6018426
• LogD (pH = 7.4): 0.15545774
• Log P: 1.0876186
• Molar Refractivity: 89.7979 cm^3
• Polarizability: 34.54295 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%