[(3S,6aR,11aS,11bR)-9-[(1S)-1-[(2S,3R,5S)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-3-yl] acetate
PubChem CID: 122178950
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| Compound Synonyms | CHEMBL3581568, BDBM50090177 |
|---|---|
| Topological Polar Surface Area | 58.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 779.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | P18031 |
| Iupac Name | [(3S,6aR,11aS,11bR)-9-[(1S)-1-[(2S,3R,5S)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-3-yl] acetate |
| Prediction Hob | 0.0 |
| Target Id | NPT178 |
| Xlogp | 4.9 |
| Molecular Formula | C29H41NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JYLXRDJEJNXLAL-NADQLLQKSA-N |
| Fcsp3 | 0.6896551724137931 |
| Logs | -5.591 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.986 |
| Compound Name | [(3S,6aR,11aS,11bR)-9-[(1S)-1-[(2S,3R,5S)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 451.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 451.309 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 451.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.604081654545457 |
| Inchi | InChI=1S/C29H41NO3/c1-16-12-27(32)28(30-15-16)18(3)22-8-9-23-24-7-6-20-13-21(33-19(4)31)10-11-29(20,5)26(24)14-25(23)17(22)2/h6,8-9,16,18,21,24,26-28,30,32H,7,10-15H2,1-5H3/t16-,18-,21-,24-,26-,27+,28-,29-/m0/s1 |
| Smiles | C[C@H]1C[C@H]([C@@H](NC1)[C@@H](C)C2=C(C3=C(C=C2)[C@@H]4CC=C5C[C@H](CC[C@@]5([C@H]4C3)C)OC(=O)C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Veratrum Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all