Alstophyllal
PubChem CID: 21577244
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| Compound Synonyms | Alstophyllal, (1S,12S,13R,18R)-6-methoxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo(10.7.1.02,10.04,9.013,18)icosa-2(10),4(9),5,7,16-pentaene-17-carbaldehyde, (1S,12S,13R,18R)-6-methoxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7,16-pentaene-17-carbaldehyde, CHEMBL2332139, 685508-23-0 |
|---|---|
| Topological Polar Surface Area | 43.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 649.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,12S,13R,18R)-6-methoxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7,16-pentaene-17-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C22H26N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OKOHMBRGHIAYBH-MTOHEIAKSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.257 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.099 |
| Compound Name | Alstophyllal |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 366.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.194 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 366.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6694248666666676 |
| Inchi | InChI=1S/C22H26N2O3/c1-12-17(10-25)15-8-21-22-16(9-20(23(21)2)18(15)11-27-12)14-6-5-13(26-4)7-19(14)24(22)3/h5-7,10,15,18,20-21H,8-9,11H2,1-4H3/t15-,18+,20-,21-/m0/s1 |
| Smiles | CC1=C([C@@H]2C[C@H]3C4=C(C[C@@H]([C@@H]2CO1)N3C)C5=C(N4C)C=C(C=C5)OC)C=O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients