(1S,2R,5S,8S,9R,11R,15S,18R)-15,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,16-dione
PubChem CID: 44575567
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| Compound Synonyms | CHEMBL472224 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 711.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2R,5S,8S,9R,11R,15S,18R)-15,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,16-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C20H26O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WERAVKCWKIBKGM-DZDBYSCMSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.448 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.57 |
| Compound Name | (1S,2R,5S,8S,9R,11R,15S,18R)-15,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,16-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 346.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 346.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9580226000000005 |
| Inchi | InChI=1S/C20H26O5/c1-9-10-4-5-11-19-12(18(2,3)7-6-13(19)21)8-14(25-17(19)24)20(11,15(9)22)16(10)23/h10-14,16,21,23H,1,4-8H2,2-3H3/t10-,11-,12+,13-,14+,16+,19+,20-/m0/s1 |
| Smiles | CC1(CC[C@@H]([C@]23[C@@H]1C[C@H]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)C5=O)OC3=O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rabdosia Excisa (Plant) Rel Props:Source_db:cmaup_ingredients