Buprenorphine(+)
PubChem CID: 9811785
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| Compound Synonyms | CHEMBL560511, Buprenorphine(+), Buprenorphine(-), CHEMBL452845, SCHEMBL13787498, BDBM50028147, 2-[3-cyclopropylmethyl-11-hydroxy-15-methoxy-(15S)-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(Buprenorphine), Buprenorphine2-(3-cyclopropylmethyl-11-hydroxy-15-methoxy-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( |
|---|---|
| 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,15S,16R)-5-(cyclopropylmethyl)-16-[(2R)-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 |
| Xlogp | 5.0 |
| Molecular Formula | C29H41NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RMRJXGBAOAMLHD-AGMYMXDYSA-N |
| Fcsp3 | 0.7931034482758621 |
| Logs | -5.336 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.112 |
| 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