[(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (Z)-octadec-9-enoate
PubChem CID: 72714534
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL2375793 |
|---|---|
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (Z)-octadec-9-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 7.8 |
| Molecular Formula | C40H62O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OJSQLQBNCVDSFR-LYGGWFSHSA-N |
| Fcsp3 | 0.775 |
| Logs | -4.071 |
| Rotatable Bond Count | 20.0 |
| Logd | 4.573 |
| Compound Name | [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (Z)-octadec-9-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 670.444 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 670.444 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 670.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.5811536 |
| Inchi | InChI=1S/C40H62O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-33(42)47-26-30-24-31-34-37(5,6)40(34,48-29(4)41)36(44)28(3)39(31,46)32-23-27(2)35(43)38(32,45)25-30/h14-15,23-24,28,31-32,34,36,44-46H,7-13,16-22,25-26H2,1-6H3/b15-14-/t28-,31+,32-,34-,36-,38-,39-,40-/m1/s1 |
| Smiles | CCCCCCCC/C=C\CCCCCCCC(=O)OCC1=C[C@H]2[C@H]3[C@](C3(C)C)([C@@H]([C@H]([C@@]2([C@@H]4C=C(C(=O)[C@]4(C1)O)C)O)C)O)OC(=O)C |
| 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