[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-8-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate
PubChem CID: 24812995
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| Compound Synonyms | CHEMBL455142 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-8-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Molecular Formula | C35H52O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YDVRXNFFGISMAW-HPBOIVEASA-N |
| Fcsp3 | 0.7428571428571429 |
| Logs | -5.305 |
| Rotatable Bond Count | 14.0 |
| Logd | 4.576 |
| Compound Name | [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-8-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.371 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 584.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.668222800000002 |
| Inchi | InChI=1S/C35H52O7/c1-8-10-11-12-13-14-15-16-28(36)42-34-19-24(5)35(40)26(29(34)32(34,6)7)18-25(21-41-31(38)22(3)9-2)20-33(39)27(35)17-23(4)30(33)37/h9,17-18,24,26-27,29,39-40H,8,10-16,19-21H2,1-7H3/b22-9-/t24-,26+,27-,29-,33-,34+,35-/m1/s1 |
| Smiles | CCCCCCCCCC(=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)/C(=C\C)/C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Cornigera (Plant) Rel Props:Source_db:cmaup_ingredients