Buprenorphine
PubChem CID: 644073
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| Compound Synonyms | buprenorphine, Temgesic, 52485-79-7, Buprenophine, Buprenorfina, Buprenorphinum, Buprenex, Probuphine, Butrans, (-)-buprenorphine, buprenorphin, Probuphenine, Buprenorfina [INN-Spanish], Buprenorphinum [INN-Latin], Brixadi, Buvidal, CHEBI:3216, Sublocade, UNII-40D3SCR4GZ, 40D3SCR4GZ, DEA No. 9064, CAM2038, EINECS 257-950-6, DTXSID2022705, RBP-6000, 17-cyclopropylmethyl-4,5alpha-epoxy-7alpha-((S)-1-hydroxy-1,2,2-trimethylpropyl)-6-methoxy-6,14-endo-ethanomorphinan-3-ol, 17-Cyclopropylmethyl-4,5alpha-epoxy-7alpha-((S)-1-hydroxy-1,2,2-trimethylpropyl-6-methoxy-6,14-endo-ethanomorphinan-3-ol, 2-(N-cyclopropylmethyl-4,5alpha-epoxy-3-hydroxy-6-methoxy-6,14-endo-ethanomorphinan-6alpha-yl)-3,3-dimethyl-2-butanol, 2-(N-Cyclopropylmethyl-4,5alpha-epoxy-3-hydroxy-6-methoxy-6,14-endo-ethanomorphinan-7alpha-yl)-3,3-dimethyl-2-butanol, 21-(Cyclopropyl-7alpha-((S)-1-hydroxy-1,2,2-trimethylpropyl-6,14-endo-ethano-6,7,8,14-tetrahydrooripavine, 21-cyclopropyl-7alpha-[(S)-1-hydroxy-1,2,2-trimethylpropyl]-6,14-endo-ethano-6,7,8,14-tetrahydrooripavine, ALKS-5461 COMPONENT BUPRENORPHINE, RX 6029M, Buprenorfina (INN-Spanish), Buprenorphinum (INN-Latin), BUPRENORPHINE (MART.), BUPRENORPHINE [MART.], BUPRENORPHINE (EP IMPURITY), BUPRENORPHINE [EP IMPURITY], BUPRENORPHINE (EP MONOGRAPH), BUPRENORPHINE [EP MONOGRAPH], Buprenorphine (1.0mg/ml in Methanol), Buprenorphine (1mg/ml in Acetonitrile), Temgesic (TN), (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol, (5alpha,6beta,14beta,18R)-17-(cyclopropylmethyl)-18-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-6-methoxy-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-3-ol, 2-[3-cyclopropylmethyl-11-hydroxy-15-methoxy-(14R)-13-oxa-3-azahexacyclo[13.2.2.12,8.01,6.06,14.07,12]icosa-7,9,11-trien-16-yl]-3,3-dimethyl-2-butanol, 6,14-Ethenomorphinan-7-methanol, 17-(cyclopropylmethyl)-alpha-(1,1-dimethylethyl)-4,5-epoxy-18,19-dihydro-3-hydroxy-6-methoxy-alpha-methyl-, (5-alpha,7-alpha-(S))-, 6029-M, Buprenorphine (JAN/INN), CHEMBL560511, Buprenorphene, Zorbium, Buprenorphine [INN:BAN:JAN], (5alpha,6beta,14beta,18R)-17-(cyclopropylmethyl)-18-((2S)-2-hydroxy-3,3-dimethylbutan-2-yl)-6-methoxy-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-3-ol, 2-(3-cyclopropylmethyl-11-hydroxy-15-methoxy-(14R)-13-oxa-3-azahexacyclo(13.2.2.12,8.01,6.06,14.07,12)icosa-7,9,11-trien-16-yl)-3,3-dimethyl-2-butanol, 21-cyclopropyl-7alpha-((S)-1-hydroxy-1,2,2-trimethylpropyl)-6,14-endo-ethano-6,7,8,14-tetrahydrooripavine, BEMA, [5alpha,7alpha(S)]-, BUPRENORPHINE [MI], BUPRENORPHINE [INN], BUPRENORPHINE [JAN], SCHEMBL15821, BUPRENORPHINE [VANDF], 6,14-Ethenomorphinan-7-methanol, 17-(cyclopropylmethyl)-alpha-(1,1-dimethylethyl)-4,5-epoxy-18,19-dihydro-3-hydroxy-6-methoxy-alpha-methyl-, (5alpha,7alpha(S))-, BUPRENORPHINE [WHO-DD], buprenorphine transdermal system, DTXCID602705, GTPL1670, BUPRENORPHINE [EMA EPAR], N02AE01, N07BC01, RMRJXGBAOAMLHD-IHFGGWKQSA-N, BUPRENORPHINE [ORANGE BOOK], Sixmo (buprenorphine hydrochloride), BDBM50026603, Buprenorphine 0.1 mg/ml in Methanol, Buprenorphine 1.0 mg/ml in Methanol, DB00921, [5alpha,7alpha(S)]-17-(Cyclopropylmethyl)-alpha-(1,1-dimethylethyl)-4,5-epoxy-18,19-dihydro-3-hydroxy-6-methoxy-alpha-methyl-6,14-ethenomorphinan-7-methanol, 21-cyclopropyl-7alpha-(2-hydroxy-3,3-dimethyl-2-butyl)-6,14-endo-ethano-6,7,8,14-tetrahydrooripavine, 6,14-Ethenomorphinan-7-methanol, 17-(cyclopropylmethyl)-.alpha.-(1,1-dimethylethyl)-4,5-epoxy-18,19-dihydro-3-hydroxy-6-methoxy-.alpha.-methyl-, (.alpha.S,5.alpha.,7.alpha.)-, C08007, D07132, Q407721, SA1 - Drugs for the Treatment of substance related disorders 1, (1S,2R,6S,14R,15R,16R)-3-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-3-azahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{6,14}.0^{7,12}]icosa-7(12),8,10-trien-11-ol, (1S,2R,6S,14R,15R,16R)-3-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-3-azahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{6,14}.0^{7,12}]icosa-7,9,11-trien-11-ol, (2S)-2-((5R,6R,7R,14S)-17-(Cyclopropylmethyl)-4,5-epoxy-3-hydroxy-6-methoxy-6,14-ethanomorphinan-7-yl)-3,3-dimethylbutan-2-ol, (2S)-2-[(5R,6R,7R,14S)-9alpha-Cyclopropylmethyl-3-hydroxy-6-methoxy-4,5-epoxy-6,14-ethanomorphinan-7-yl]-3,3-dimethylbutan-2-ol, [5?,7?(S)]-17-(Cyclopropylmethyl)-?-(1,1-dimethylethyl)-4,5-epoxy-18,19-dihydro-3-hydroxy-6-methoxy-?-methyl-6,14-ethenomorphinan-7-methanol, , 257-950-6, 6,14-ethenomorphinan-3-ol, 17-(cyclopropylmethyl)-4,5-epoxy-18,19-dihydro-7-[(1S)-1-hydroxy-1,2,2-trimethylpropyl]-6-methoxy-, (5alpha,7alpha)-, 6,14-Ethenomorphinan-7-methanol, 17-(cyclopropylmethyl)-alpha-(1,1-dimethylethyl)-4,5-epoxy-18,19-dihydro-3-hydroxy-6-methoxy-alpha-methyl-,, 6,14-Ethenomorphinan-7-methanol, 17-(cyclopropylmethyl)-alpha-(1,1-dimethylethyl)-4,5-epoxy-18,19-dihydro-3-hydroxy-6-methoxy-alpha-methyl-, (alphaS,5alpha,7alpha)- (9CI) |
|---|---|
| Topological Polar Surface Area | 62.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 869.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol |
| Prediction Hob | 0.0 |
| Target Id | NPT272, NPT145 |
| Xlogp | 5.0 |
| Molecular Formula | C29H41NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RMRJXGBAOAMLHD-IHFGGWKQSA-N |
| Fcsp3 | 0.7931034482758621 |
| Logs | -4.523 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.987 |
| Compound Name | Buprenorphine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 467.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 467.304 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 467.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.4884182352941195 |
| Inchi | InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29-/m1/s1 |
| Smiles | C[C@]([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)(C(C)(C)C)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients