(1R,2R,6R,8S,10R,13R,14S,16S,17R)-10,16-dihydroxy-4,4,9,9,13-pentamethyl-18-methylidene-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-19-one
PubChem CID: 44179177
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| Compound Synonyms | CHEMBL564129 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 756.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2R,6R,8S,10R,13R,14S,16S,17R)-10,16-dihydroxy-4,4,9,9,13-pentamethyl-18-methylidene-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-19-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C23H34O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GOYFWJSFOLAGQI-KSTWMERRSA-N |
| Fcsp3 | 0.8695652173913043 |
| Logs | -3.547 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.432 |
| Compound Name | (1R,2R,6R,8S,10R,13R,14S,16S,17R)-10,16-dihydroxy-4,4,9,9,13-pentamethyl-18-methylidene-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-19-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 390.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8047240000000007 |
| Inchi | InChI=1S/C23H34O5/c1-11-17-12(24)9-14-22(6)8-7-15(25)20(2,3)13(22)10-16-23(14,18(11)26)19(17)28-21(4,5)27-16/h12-17,19,24-25H,1,7-10H2,2-6H3/t12-,13+,14-,15+,16+,17+,19+,22+,23-/m0/s1 |
| Smiles | C[C@@]12CC[C@H](C([C@H]1C[C@@H]3[C@]45[C@H]2C[C@@H]([C@H]([C@H]4OC(O3)(C)C)C(=C)C5=O)O)(C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Pharicus (Plant) Rel Props:Source_db:cmaup_ingredients