(1S,5S,7R,8S,9R,12R,13S)-14-acetyl-5-hydroxy-9-methyl-4,10-dioxa-14-azapentacyclo[11.7.0.01,5.07,12.015,20]icosa-15,17,19-triene-8-carbaldehyde
PubChem CID: 14707526
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| Topological Polar Surface Area | 76.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 654.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,5S,7R,8S,9R,12R,13S)-14-acetyl-5-hydroxy-9-methyl-4,10-dioxa-14-azapentacyclo[11.7.0.01,5.07,12.015,20]icosa-15,17,19-triene-8-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C21H25NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UWUHQLNYNJVAQQ-NWOPTMMHSA-N |
| Fcsp3 | 0.6190476190476191 |
| Logs | -3.12 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.636 |
| Compound Name | (1S,5S,7R,8S,9R,12R,13S)-14-acetyl-5-hydroxy-9-methyl-4,10-dioxa-14-azapentacyclo[11.7.0.01,5.07,12.015,20]icosa-15,17,19-triene-8-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 371.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 371.173 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 371.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5785290444444446 |
| Inchi | InChI=1S/C21H25NO5/c1-12-15(10-23)14-9-21(25)20(7-8-27-21)17-5-3-4-6-18(17)22(13(2)24)19(20)16(14)11-26-12/h3-6,10,12,14-16,19,25H,7-9,11H2,1-2H3/t12-,14+,15-,16-,19+,20+,21+/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H]2C[C@]3([C@]4(CCO3)[C@H]([C@@H]2CO1)N(C5=CC=CC=C45)C(=O)C)O)C=O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Orixa Japonica (Plant) Rel Props:Source_db:cmaup_ingredients