2-[(1S,2R,4S,6S,7R,8R,10S,11R)-6,8-dihydroxy-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-13-yl]acetaldehyde
PubChem CID: 163079629
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| Topological Polar Surface Area | 60.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 649.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 2-[(1S,2R,4S,6S,7R,8R,10S,11R)-6,8-dihydroxy-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-13-yl]acetaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C22H33NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RFWLUFWNDMEYFX-QDALDZMESA-N |
| Fcsp3 | 0.8636363636363636 |
| Logs | -3.513 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.79 |
| Compound Name | 2-[(1S,2R,4S,6S,7R,8R,10S,11R)-6,8-dihydroxy-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-13-yl]acetaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 359.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 359.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 359.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.304062 |
| Inchi | InChI=1S/C22H33NO3/c1-14-15-4-7-22(19(14)26)17(10-15)21-6-3-5-20(2,16(21)11-18(22)25)12-23(13-21)8-9-24/h9,15-19,25-26H,1,3-8,10-13H2,2H3/t15-,16-,17+,18+,19-,20-,21-,22+/m0/s1 |
| Smiles | C[C@@]12CCC[C@@]3([C@H]1C[C@H]([C@]45[C@@H]3C[C@H](CC4)C(=C)[C@@H]5O)O)CN(C2)CC=O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Pirifera (Plant) Rel Props:Source_db:cmaup_ingredients