(1R,2R,5S,7S,8S,12R,18S,21R)-12-methyl-4-methylidene-14,19-dioxa-17-azaheptacyclo[10.7.2.22,5.02,7.08,18.08,21.013,17]tricosan-3-one
PubChem CID: 90671719
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3238171 |
|---|---|
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 750.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2R,5S,7S,8S,12R,18S,21R)-12-methyl-4-methylidene-14,19-dioxa-17-azaheptacyclo[10.7.2.22,5.02,7.08,18.08,21.013,17]tricosan-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C22H29NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LEZMMRATPABCNQ-LEUZYGODSA-N |
| Fcsp3 | 0.8636363636363636 |
| Logs | -4.651 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.369 |
| Compound Name | (1R,2R,5S,7S,8S,12R,18S,21R)-12-methyl-4-methylidene-14,19-dioxa-17-azaheptacyclo[10.7.2.22,5.02,7.08,18.08,21.013,17]tricosan-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 355.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 355.215 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 355.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1670636000000005 |
| Inchi | InChI=1S/C22H29NO3/c1-12-13-4-7-22(17(12)24)15(10-13)21-6-3-5-20(2)14(21)11-16(22)26-19(21)23-8-9-25-18(20)23/h13-16,18-19H,1,3-11H2,2H3/t13-,14+,15-,16+,18?,19-,20+,21-,22+/m0/s1 |
| Smiles | C[C@@]12CCC[C@]34[C@@H]1C[C@H]([C@]56[C@H]3C[C@H](CC5)C(=C)C6=O)O[C@@H]4N7C2OCC7 |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Spiraea Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all