[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-propanoyloxy-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-2-methylbut-2-enoate
PubChem CID: 73348804
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL2375794 |
|---|---|
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-propanoyloxy-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C28H38O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WZPQMMCMYVTCRV-IFFRIBCBSA-N |
| Fcsp3 | 0.6785714285714286 |
| Logs | -4.184 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.872 |
| Compound Name | [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-propanoyloxy-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 502.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.7352448000000016 |
| Inchi | InChI=1S/C28H38O8/c1-8-14(3)24(32)35-23-16(5)27(34)18(21-25(6,7)28(21,23)36-20(30)9-2)11-17(13-29)12-26(33)19(27)10-15(4)22(26)31/h8,10-11,16,18-19,21,23,29,33-34H,9,12-13H2,1-7H3/b14-8+/t16-,18+,19-,21-,23-,26-,27-,28-/m1/s1 |
| Smiles | CCC(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C=C(C[C@]4([C@H]([C@]3([C@@H]([C@H]2OC(=O)/C(=C/C)/C)C)O)C=C(C4=O)C)O)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Tiglium (Plant) Rel Props:Source_db:cmaup_ingredients