(1R,2S,5R,6S,8S,10S,11R,13S)-1,5,10-trimethyl-13-propan-2-yl-9,16,17-trioxatetracyclo[11.2.1.12,5.08,10]heptadecane-6,11-diol
PubChem CID: 122196278
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| Compound Synonyms | CHEMBL3634657 |
|---|---|
| Topological Polar Surface Area | 71.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 552.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2S,5R,6S,8S,10S,11R,13S)-1,5,10-trimethyl-13-propan-2-yl-9,16,17-trioxatetracyclo[11.2.1.12,5.08,10]heptadecane-6,11-diol |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C20H34O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FWUKIAFAAFHKRT-NCSOOZNJSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.46 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.598 |
| Compound Name | (1R,2S,5R,6S,8S,10S,11R,13S)-1,5,10-trimethyl-13-propan-2-yl-9,16,17-trioxatetracyclo[11.2.1.12,5.08,10]heptadecane-6,11-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 354.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 354.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1625194000000003 |
| Inchi | InChI=1S/C20H34O5/c1-12(2)20-9-8-18(4,25-20)15-6-7-17(3,23-15)13(21)10-16-19(5,24-16)14(22)11-20/h12-16,21-22H,6-11H2,1-5H3/t13-,14+,15-,16-,17+,18+,19-,20-/m0/s1 |
| Smiles | CC(C)[C@@]12CC[C@@](O1)([C@@H]3CC[C@@](O3)([C@H](C[C@H]4[C@@](O4)([C@@H](C2)O)C)O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Boswellia Carterii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all