(+)-Pentazocine
PubChem CID: 12259685
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| Compound Synonyms | (+)-Pentazocine, d-Pentazocine, (+)-cis-Pentazocine, Pentazocine, D-, Pentazocine, (+)-, (+)-alpha-Pentazocine, 7361-76-4, UNII-A2G9VU2P2J, A2G9VU2P2J, Pentazocine 2S,6S,11S-form [MI], CHEMBL60542, 2,6-Methano-3-benzazocin-8-ol, 1,2,3,4,5,6-hexahydro-6,11-dimethyl-3-(3-methyl-2-buten-1-yl)-, (2S,6S,11S)-, (+)-.ALPHA.-PENTAZOCINE, (+)-[3H]-Pentazocine, [3H]-(+)-Pentazocine, CHEMBL2311194, (2S,6S,11S)-6,11-dimethyl-3-(3-methylbut-2-en-1-yl)-1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocin-8-ol, (1S,9S,13S)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo(7.3.1.02,7)trideca-2(7),3,5-trien-4-ol, (1S,9S,13S)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol, (+)-pen-tazocine, (+)-Pentazocine, solid, SCHEMBL4461209, DTXSID90870517, (2R,6R,11R)-6,11-Dimethyl-3-(3-methyl-but-2-enyl)-1,2,3,4,5,6-hexahydro-2,6-methano-benzo[d]azocin-8-ol, (6R,11S)-6,11-Dimethyl-3-(3-methyl-but-2-enyl)-1,2,3,4,5,6-hexahydro-2,6-methano-benzo[d]azocin-8-ol, 6,11-Dimethyl-3-(3-methyl-but-2-enyl)-1,2,3,4,5,6-hexahydro-2,6-methano-benzo[d]azocin-8-ol, BDBM50035131, BDBM50423875, PDSP2_001657, PENTAZOCINE 2S,6S,11S-FORM, (-)-Pentazocine, >=98% (HPLC), Q27273533, (+)-(6R,11S)-6,11-dimethyl-3-(3-methyl-but-2-enyl)-1,2,3,4,5,6-hexahydro-2,6-methano-benzo[d]azocin-8-ol, (1S,9S,13S)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.0~2,7~]trideca-2,4,6-trien-4-ol, (2R,6R,11S)-6,11-dimethyl-3-(3-methyl-but-2-enyl)-1,2,3,4,5,6-hexahydro-2,6-methano-benzo[d]azocin-8-ol, (2S,3R,6S,11S)-6,11-Dimethyl-3-(3-methyl-but-2-enyl)-1,2,3,4,5,6-hexahydro-2,6-methano-benzo[d]azocin-8-ol, (2S,6S,11S)-6,11-Dimethyl-3-(3-methyl-but-2-enyl)-1,2,3,4,5,6-hexahydro-2,6-methano-benzo[d]azocin-8-ol, 6,11-Dimethyl-3-(3-methyl-but-2-enyl)-1,2,3,4,5,6-hexahydro-2,6-ethano-benzo[d]azocin-8-ol(+)-pentazocine, 6,11-Dimethyl-3-(3-methyl-but-2-enyl)-1,2,3,4,5,6-hexahydro-2,6-methano-benzo[d]azocin-8-ol ((+)-Pentazocine), 6,11-Dimethyl-3-(3-methyl-but-2-enyl)-1,2,3,4,5,6-hexahydro-2,6-methano-benzo[d]azocin-8-ol anion, 6,11-Dimethyl-3-(3-methyl-but-2-enyl)-1,2,3,4,5,6-hexahydro-2,6-methano-benzo[d]azocin-8-ol((+)pentazocine), 635-312-1 |
|---|---|
| Topological Polar Surface Area | 23.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 414.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | Q99720, P33535, P41144, Q9R0C9, P18901, P61169, P08482, P10980, Q9R1M7, Q60490, Q60492, n.a., Q62666, Q60493 |
| Iupac Name | (1S,9S,13S)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol |
| Prediction Hob | 0.0 |
| Target Id | NPT296 |
| Xlogp | 3.3 |
| Molecular Formula | C19H27NO |
| Prediction Swissadme | 1.0 |
| Inchi Key | VOKSWYLNZZRQPF-CCKFTAQKSA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -3.088 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.729 |
| Compound Name | (+)-Pentazocine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 285.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 285.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 285.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7744007714285717 |
| Inchi | InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2CC3=C([C@]1(CCN2CC=C(C)C)C)C=C(C=C3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all