(1R,2R,4S,5S,9S,10S,13S,16R)-2,16-dihydroxy-9-(hydroxymethyl)-5-methyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde
PubChem CID: 163027275
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| Topological Polar Surface Area | 94.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 644.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2R,4S,5S,9S,10S,13S,16R)-2,16-dihydroxy-9-(hydroxymethyl)-5-methyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C20H28O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZDLUERJVCJYBIT-IIRAHQKESA-N |
| Fcsp3 | 0.8 |
| Logs | -4.354 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.098 |
| Compound Name | (1R,2R,4S,5S,9S,10S,13S,16R)-2,16-dihydroxy-9-(hydroxymethyl)-5-methyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 348.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2652218 |
| Inchi | InChI=1S/C20H28O5/c1-11-12-4-5-13-19(10-22)7-3-6-18(2,9-21)14(19)8-15(23)20(13,16(11)24)17(12)25/h9,12-15,17,22-23,25H,1,3-8,10H2,2H3/t12-,13-,14+,15+,17+,18+,19+,20-/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)C=O |
| Nring | 5.0 |
| 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 Pterocarpus Santalinus (Plant) Rel Props:Source_db:cmaup_ingredients