10-(acetyloxy)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-yl propanoate

• ChemBase ID: 125612
• Molecular Formular: C22H25NO5
• Molecular Mass: 383.4376
• Monoisotopic Mass: 383.17327291
• SMILES: CN1CCC23c4c5ccc(c4OC3C(C=CC2C1C5)OC(=O)CC)OC(=O)C
• Canonical SMILES: CCC(=O)OC1C=CC2C34C1Oc1c4c(CC2N(CC3)C)ccc1OC(=O)C
• InChI: InChI=1S/C22H25NO5/c1-4-18(25)27-17-8-6-14-15-11-13-5-7-16(26-12(2)24)20-19(13)22(14,21(17)28-20)9-10-23(15)3/h5-8,14-15,17,21H,4,9-11H2,1-3H3
• InChIKey: JDTRGWXTYWXUHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(acetyloxy)-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-tetraen-14-yl propanoate
• IUPAC Traditional name: acetylpropionylmorphine
• Synonyms: Acetylpropionylmorphine

Database IDs

• CAS Number: 66640-99-1
• PubChem SID: 162219962
• PubChem CID: 71308145
• Chemspider ID: 26286893
• Wikipedia Title: Acetylpropionylmorphine

CALCULATED PROPERTIES

• LogD (pH = 5.5): -0.9971081
• LogD (pH = 7.4): 0.5484909
• Log P: 2.2495449
• Molar Refractivity: 103.0523 cm^3
• Polarizability: 40.286804 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0

PROPERTIES

Pharmacology Properties

• Legal Status: Illegal under UN drug conventions as "ester of morphine"