[(1R,4S,6S,9R,10S,12S,13R,15R,16R)-6,12,15-trihydroxy-5,5,9-trimethyl-14-methylidene-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
PubChem CID: 44179096
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| Compound Synonyms | CHEMBL550506 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 672.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,4S,6S,9R,10S,12S,13R,15R,16R)-6,12,15-trihydroxy-5,5,9-trimethyl-14-methylidene-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C22H34O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QGGYIHJDPBNGNQ-WINDMQPFSA-N |
| Fcsp3 | 0.8636363636363636 |
| Logs | -3.4 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.06 |
| Compound Name | [(1R,4S,6S,9R,10S,12S,13R,15R,16R)-6,12,15-trihydroxy-5,5,9-trimethyl-14-methylidene-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 378.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 378.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4092558000000004 |
| Inchi | InChI=1S/C22H34O5/c1-11-17-13(24)10-15-21(5)8-7-16(25)20(3,4)14(21)6-9-22(15,18(11)26)19(17)27-12(2)23/h13-19,24-26H,1,6-10H2,2-5H3/t13-,14+,15-,16-,17+,18+,19+,21+,22+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1[C@H]2[C@H](C[C@@H]3[C@]1(CC[C@H]4[C@]3(CC[C@@H](C4(C)C)O)C)[C@@H](C2=C)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Pharicus (Plant) Rel Props:Source_db:cmaup_ingredients