Rabdocoetsin D
PubChem CID: 44559706
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| Compound Synonyms | Rabdocoetsin D, ((1R,2S,3S,5S,8S,9S,11R,15S)-9,15-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo(7.6.2.15,8.01,11.02,8)octadecan-3-yl) acetate, [(1R,2S,3S,5S,8S,9S,11R,15S)-9,15-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate, CHEMBL460858 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 788.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2S,3S,5S,8S,9S,11R,15S)-9,15-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C22H30O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XOKJELIQVHCONO-FDHBPYDESA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -5.211 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.463 |
| Compound Name | Rabdocoetsin D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 390.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 390.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.036151200000001 |
| Inchi | InChI=1S/C22H30O6/c1-11-13-7-14(28-12(2)23)17-20-10-27-22(26,21(17,8-13)18(11)25)9-15(20)19(3,4)6-5-16(20)24/h13-17,24,26H,1,5-10H2,2-4H3/t13-,14+,15-,16+,17+,20+,21+,22+/m1/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]45CO[C@]3(C[C@@H]4C(CC[C@@H]5O)(C)C)O)C(=O)C2=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Enanderianus (Plant) Rel Props:Source_db:cmaup_ingredients