Malfodicfsixpo-kouxddqnsa-
PubChem CID: 10573587
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | MALFODICFSIXPO-KOUXDDQNSA-, InChI=1/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/t15-,17+,19-,22-,24-,25+,26-,27-/m0/s1 |
|---|---|
| Topological Polar Surface Area | 52.5 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 676.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S,3R,5S)-2-[(1R)-1-[(3S,6aR,11aS,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]ethyl]-5-methylpiperidin-3-ol |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C27H39NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MALFODICFSIXPO-KOUXDDQNSA-N |
| Fcsp3 | 0.7037037037037037 |
| Logs | -4.794 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.98 |
| Compound Name | Malfodicfsixpo-kouxddqnsa- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 409.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 409.298 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 409.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.129806800000001 |
| Inchi | InChI=1S/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/t15-,17+,19-,22-,24-,25+,26-,27-/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)O)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tanacetum Parthenium (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Veratrum Grandiflorum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Veratrum Viride (Plant) Rel Props:Source_db:cmaup_ingredients