[(1R,5R,6S,8R,9S,10S,11S,13R,14S,16S,17S,18S)-6,13-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] acetate
PubChem CID: 155546375
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| Compound Synonyms | CHEMBL4531704 |
|---|---|
| Topological Polar Surface Area | 70.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 812.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,5R,6S,8R,9S,10S,11S,13R,14S,16S,17S,18S)-6,13-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C22H29NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZOHLNICXXFJSEQ-IPOZYPEZSA-N |
| Fcsp3 | 0.8636363636363636 |
| Logs | -3.84 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.416 |
| Compound Name | [(1R,5R,6S,8R,9S,10S,11S,13R,14S,16S,17S,18S)-6,13-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 371.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 371.21 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 371.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9813574 |
| Inchi | InChI=1S/C22H29NO4/c1-9-11-7-13-21-6-4-5-20(3)16(21)12-8-22(13,18(9)25)14(15(11)27-10(2)24)17(21)23(12)19(20)26/h11-19,25-26H,1,4-8H2,2-3H3/t11-,12-,13-,14+,15-,16+,17+,18+,19-,20+,21+,22-/m0/s1 |
| Smiles | CC(=O)O[C@H]1[C@H]2C[C@H]3[C@]45CCC[C@@]6([C@H]4[C@@H]7C[C@]3([C@H]1[C@H]5N7[C@H]6O)[C@@H](C2=C)O)C |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients