(1R,2S,3S,5S,6R,7R,8S,9R,10S,11R,18R)-6,12,12-trimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-3,7,9,10,18-pentol
PubChem CID: 71745895
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| Compound Synonyms | CHEMBL2407379 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 638.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2S,3S,5S,6R,7R,8S,9R,10S,11R,18R)-6,12,12-trimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-3,7,9,10,18-pentol |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C20H32O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MCWLKBKDDXXISS-VYFIVBPTSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.396 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.953 |
| Compound Name | (1R,2S,3S,5S,6R,7R,8S,9R,10S,11R,18R)-6,12,12-trimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-3,7,9,10,18-pentol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 368.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 368.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4773140000000007 |
| Inchi | InChI=1S/C20H32O6/c1-9-10-7-11(21)12-18-6-4-5-17(2,3)13(18)16(24)20(25,26-8-18)19(12,14(9)22)15(10)23/h9-16,21-25H,4-8H2,1-3H3/t9-,10+,11+,12+,13-,14-,15-,16+,18-,19+,20+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2C[C@@H]([C@H]3[C@]45CCCC([C@H]4[C@@H]([C@@]([C@@]3([C@@H]1O)[C@@H]2O)(OC5)O)O)(C)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Rosthornii (Plant) Rel Props:Source_db:cmaup_ingredients