[(1R,2S,6R,10S,11R,13S,15R)-8-(decanoyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] dodecanoate
PubChem CID: 24813261
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| Compound Synonyms | CHEMBL453004 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2S,6R,10S,11R,13S,15R)-8-(decanoyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] dodecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 10.5 |
| Molecular Formula | C42H68O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HDMGBAIPRPMHLP-WUHTUYPVSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -5.683 |
| Rotatable Bond Count | 23.0 |
| Logd | 5.344 |
| Compound Name | [(1R,2S,6R,10S,11R,13S,15R)-8-(decanoyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] dodecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 684.497 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 684.497 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 685.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.1965938 |
| Inchi | InChI=1S/C42H68O7/c1-7-9-11-13-15-16-18-20-22-24-36(44)49-41-27-31(4)42(47)33(37(41)39(41,5)6)26-32(28-40(46)34(42)25-30(3)38(40)45)29-48-35(43)23-21-19-17-14-12-10-8-2/h25-26,31,33-34,37,46-47H,7-24,27-29H2,1-6H3/t31-,33+,34-,37-,40-,41+,42-/m1/s1 |
| Smiles | CCCCCCCCCCCC(=O)O[C@@]12C[C@H]([C@]3([C@H]([C@@H]1C2(C)C)C=C(C[C@]4([C@H]3C=C(C4=O)C)O)COC(=O)CCCCCCCCC)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Cornigera (Plant) Rel Props:Source_db:cmaup_ingredients