(1S,2R,5R,6R,10R,13S,15S)-6,10-dimethyl-5-[(E)-5-methylhex-2-enyl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
PubChem CID: 44576307
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| Compound Synonyms | CHEMBL493203 |
|---|---|
| Topological Polar Surface Area | 38.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 713.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2R,5R,6R,10R,13S,15S)-6,10-dimethyl-5-[(E)-5-methylhex-2-enyl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol |
| Prediction Hob | 1.0 |
| Xlogp | 6.1 |
| Molecular Formula | C26H40O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OAKBMFLEIZVVAO-LOQVKEBGSA-N |
| Fcsp3 | 0.8461538461538461 |
| Logs | -5.721 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.709 |
| Compound Name | (1S,2R,5R,6R,10R,13S,15S)-6,10-dimethyl-5-[(E)-5-methylhex-2-enyl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 400.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.298 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 400.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.8775386 |
| Inchi | InChI=1S/C26H40O3/c1-18(2)7-5-6-8-19-9-10-21-23(19,3)13-12-22-24(4)14-11-20(27)17-25(24)15-16-26(21,22)29-28-25/h5-6,15-16,18-22,27H,7-14,17H2,1-4H3/b6-5+/t19-,20-,21+,22?,23+,24+,25+,26-/m0/s1 |
| Smiles | CC(C)C/C=C/C[C@H]1CC[C@@H]2[C@@]1(CCC3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O)C)OO4)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Remota (Plant) Rel Props:Source_db:cmaup_ingredients