2-[(1R,2R,4R,5R,9S,10S,13S,16R)-2,16-dihydroxy-9-(hydroxymethyl)-5-methyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]acetaldehyde
PubChem CID: 162968583
Connections displayed (default: 10).
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| Topological Polar Surface Area | 94.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 659.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 2-[(1R,2R,4R,5R,9S,10S,13S,16R)-2,16-dihydroxy-9-(hydroxymethyl)-5-methyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]acetaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C21H30O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LNZGSCAHRLPKJP-GQIULXPASA-N |
| Fcsp3 | 0.8095238095238095 |
| Logs | -3.523 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.351 |
| Compound Name | 2-[(1R,2R,4R,5R,9S,10S,13S,16R)-2,16-dihydroxy-9-(hydroxymethyl)-5-methyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]acetaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 362.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5633892000000005 |
| Inchi | InChI=1S/C21H30O5/c1-12-13-4-5-14-20(11-23)7-3-6-19(2,8-9-22)15(20)10-16(24)21(14,17(12)25)18(13)26/h9,13-16,18,23-24,26H,1,3-8,10-11H2,2H3/t13-,14-,15+,16+,18+,19+,20+,21-/m0/s1 |
| Smiles | C[C@@]1(CCC[C@@]2([C@@H]1C[C@H]([C@]34[C@H]2CC[C@H]([C@H]3O)C(=C)C4=O)O)CO)CC=O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Edulis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Portlandica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gentiana Brachyphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Isodon Weisiensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Lycoris Aurea (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Picrasma Crenata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Pterocarpus Santalinus (Plant) Rel Props:Source_db:cmaup_ingredients