(1R,2S,5R,7R,8S,9S,10S,11R)-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10-triol
PubChem CID: 162676025
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| Compound Synonyms | CHEMBL4798923 |
|---|---|
| Topological Polar Surface Area | 69.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 615.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2S,5R,7R,8S,9S,10S,11R)-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C20H30O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UHBNMGQIULQLPQ-OMAVZJEXSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.217 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.918 |
| Compound Name | (1R,2S,5R,7R,8S,9S,10S,11R)-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 334.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 334.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2429272000000005 |
| Inchi | InChI=1S/C20H30O4/c1-11-12-5-6-13-18-8-4-7-17(2,3)14(18)16(22)20(23,24-10-18)19(13,9-12)15(11)21/h12-16,21-23H,1,4-10H2,2-3H3/t12-,13+,14-,15-,16+,18-,19+,20-/m1/s1 |
| Smiles | CC1(CCC[C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H](C4)C(=C)[C@H]5O)(OC3)O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Serra (Plant) Rel Props:Source_db:cmaup_ingredients