BF0
Summary
| Name: | methyl 4-{[(5beta,6alpha)-17-(cyclopropylmethyl)-3,14-dihydroxy-4,5-epoxymorphinan-6-yl]amino}-4-oxobutanoate |
| Synonyms: | beta-funaltrexamine, bound form |
| Formula: | C25 H32 N2 O6 |
| Formal charge: | 0 |
| Formula weight: | 456.531 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl 4-{[(5beta,6alpha)-17-(cyclopropylmethyl)-3,14-dihydroxy-4,5-epoxymorphinan-6-yl]amino}-4-oxobutanoate |
| OpenEye OEToolkits | 1.7.6 | methyl 4-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-bis(oxidanyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-yl]amino]-4-oxidanylidene-butanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OC)CCC(=O)NC1CCC5(O)C4N(CCC52c3c(ccc(O)c3OC12)C4)CC6CC6 |
| InChI | InChI | 1.03 | InChI=1S/C25H32N2O6/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/h4-5,14,16,18,23,28,31H,2-3,6-13H2,1H3,(H,26,29)/t16-,18-,23+,24+,25-/m1/s1 |
| InChIKey | InChI | 1.03 | PGIBGSVRAVGQMY-OIUZVZFJSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | COC(=O)CCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC6CC6)c45 |
| SMILES | CACTVS | 3.370 | COC(=O)CCC(=O)N[CH]1CC[C]2(O)[CH]3Cc4ccc(O)c5O[CH]1[C]2(CCN3CC6CC6)c45 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | COC(=O)CCC(=O)N[C@@H]1CC[C@]2([C@H]3Cc4ccc(c5c4[C@]2([C@H]1O5)CCN3CC6CC6)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | COC(=O)CCC(=O)NC1CCC2(C3Cc4ccc(c5c4C2(C1O5)CCN3CC6CC6)O)O |
