methyl 3-{[4-(cyclopropylmethyl)-10,17-dihydroxy-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7,9,11(18)-trien-14-yl]carbamoyl}prop-2-enoate hydrochloride

• ChemBase ID: 103959
• Molecular Formular: C25H31ClN2O6
• Molecular Mass: 490.97644
• Monoisotopic Mass: 490.1870644
• SMILES: Cl.COC(=O)/C=C/C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5
• Canonical SMILES: COC(=O)/C=C/C(=O)NC1CCC2(C34C1Oc1c4c(CC2N(CC3)CC2CC2)ccc1O)O.Cl
• InChI: InChI=1S/C25H30N2O6.ClH/c1-32-20(30)7-6-19(29)26-16-8-9-25(31)18-12-15-4-5-17(28)22-21(15)24(25,23(16)33-22)10-11-27(18)13-14-2-3-14;/h4-7,14,16,18,23,28,31H,2-3,8-13H2,1H3,(H,26,29);1H
• InChIKey: BIPHUOBUKMPSQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[4-(cyclopropylmethyl)-10,17-dihydroxy-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7,9,11(18)-trien-14-yl]carbamoyl}prop-2-enoate hydrochloride
• IUPAC Traditional name: methyl 3-{[4-(cyclopropylmethyl)-10,17-dihydroxy-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7,9,11(18)-trien-14-yl]carbamoyl}prop-2-enoate hydrochloride
• Synonyms: βFNA; [E]-4-[[(5α,6β)-17-(cyclopropyl-methyl)-4,5-epoxy-3,14-di-hydroxy-morphinan-6-yllamino]-4-oxo-2-butenoic acid methyl ester HCl; β-FUNALTREXAMINE

Database IDs

• CAS Number: 72786-10-8
• PubChem SID: 162091863
• PubChem CID: 71299704

CALCULATED PROPERTIES

• Polar Surface Area: 108.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 7.4286165
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.8903953
• LogD (pH = 7.4): -0.7450684
• Log P: 1.076977
• Molar Refractivity: 120.2326 cm^3
• Polarizability: 46.80448 Å^3

PROPERTIES

Safety Information

• Storage Condition: 0°C, Desiccate

DETAILS

MP Biomedicals - 02153708

Hydrochloride