(1R,2S,11S,14S,15R,19S,20S)-6-hydroxy-1,11,15,19-tetramethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-triene-19-carbaldehyde
PubChem CID: 163086767
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 677.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2S,11S,14S,15R,19S,20S)-6-hydroxy-1,11,15,19-tetramethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-triene-19-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 6.3 |
| Molecular Formula | C26H36O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KIBWCMOCIQTVKZ-SFMMMLIKSA-N |
| Fcsp3 | 0.7307692307692307 |
| Logs | -4.622 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.489 |
| Compound Name | (1R,2S,11S,14S,15R,19S,20S)-6-hydroxy-1,11,15,19-tetramethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-triene-19-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 396.266 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.266 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 396.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.3485436482758635 |
| Inchi | InChI=1S/C26H36O3/c1-23(16-27)10-5-11-24(2)20(23)8-12-25(3)21(24)9-13-26(4)22(25)15-17-14-18(28)6-7-19(17)29-26/h6-7,14,16,20-22,28H,5,8-13,15H2,1-4H3/t20-,21+,22+,23-,24+,25-,26+/m1/s1 |
| Smiles | C[C@@]1(CCC[C@]2([C@@H]1CC[C@@]3([C@H]2CC[C@]4([C@H]3CC5=C(O4)C=CC(=C5)O)C)C)C)C=O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stephania Pierrei (Plant) Rel Props:Source_db:cmaup_ingredients