(1S,2S,3S,5S,8S,9S,11R,16S,18R)-3,16,18-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
PubChem CID: 46906462
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| Compound Synonyms | CHEMBL1165608 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 671.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,2S,3S,5S,8S,9S,11R,16S,18R)-3,16,18-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C20H28O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IMCRQBUQWXZEDV-SWQKSTJDSA-N |
| Fcsp3 | 0.85 |
| Logs | -4.319 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.919 |
| Compound Name | (1S,2S,3S,5S,8S,9S,11R,16S,18R)-3,16,18-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 348.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 348.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.939021800000001 |
| Inchi | InChI=1S/C20H28O5/c1-9-10-7-11(21)14-19-6-4-5-18(2,3)12(19)8-13(25-17(19)24)20(14,15(9)22)16(10)23/h10-14,16-17,21,23-24H,1,4-8H2,2-3H3/t10-,11-,12+,13-,14-,16+,17-,19-,20+/m0/s1 |
| Smiles | CC1(CCC[C@]23[C@@H]1C[C@@H]([C@]45[C@H]2[C@H](C[C@H]([C@H]4O)C(=C)C5=O)O)O[C@@H]3O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Rubescens (Plant) Rel Props:Source_db:cmaup_ingredients