Alstonerinal
PubChem CID: 71720002
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| Compound Synonyms | Alstonerinal, (1S,12S,13R,18R)-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo(10.7.1.02,10.04,9.013,18)icosa-2(10),4,6,8,16-pentaene-17-carbaldehyde, (1S,12S,13R,18R)-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8,16-pentaene-17-carbaldehyde, CHEMBL2332138, 158725-12-3 |
|---|---|
| Topological Polar Surface Area | 34.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 603.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,12S,13R,18R)-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8,16-pentaene-17-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C21H24N2O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AUSQYXZCCIDHMV-KTGNWYGMSA-N |
| Fcsp3 | 0.4761904761904761 |
| Logs | -3.792 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.073 |
| Compound Name | Alstonerinal |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 336.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.184 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 336.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5878970000000003 |
| Inchi | InChI=1S/C21H24N2O2/c1-12-16(10-24)14-8-20-21-15(9-19(22(20)2)17(14)11-25-12)13-6-4-5-7-18(13)23(21)3/h4-7,10,14,17,19-20H,8-9,11H2,1-3H3/t14-,17+,19-,20-/m0/s1 |
| Smiles | CC1=C([C@@H]2C[C@H]3C4=C(C[C@@H]([C@@H]2CO1)N3C)C5=CC=CC=C5N4C)C=O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Alstonia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients