[(1S,2S,6R,10S,11R,13S,14R,15R)-13-[(Z)-dec-4-enoyl]oxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate
PubChem CID: 71712507
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL2375486 |
|---|---|
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 45.0 |
| 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-[(Z)-dec-4-enoyl]oxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C37H48O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YCOLTBGTEROMHU-SCVXIUEASA-N |
| Fcsp3 | 0.5945945945945946 |
| Logs | -4.219 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.858 |
| Compound Name | [(1S,2S,6R,10S,11R,13S,14R,15R)-13-[(Z)-dec-4-enoyl]oxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 620.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 620.335 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 620.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.262221266666668 |
| Inchi | InChI=1S/C37H48O8/c1-6-7-8-9-10-11-15-18-29(39)45-37-30(34(37,4)5)27-20-25(22-38)21-35(42)28(19-23(2)31(35)40)36(27,43)24(3)32(37)44-33(41)26-16-13-12-14-17-26/h10-14,16-17,19-20,24,27-28,30,32,38,42-43H,6-9,15,18,21-22H2,1-5H3/b11-10-/t24-,27+,28-,30-,32-,35-,36-,37-/m1/s1 |
| Smiles | CCCCC/C=C\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)C5=CC=CC=C5)C)O)C=C(C4=O)C)O)CO |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stellera Chamaejasme (Plant) Rel Props:Source_db:cmaup_ingredients