[(1S,2S,6R,10S,11R,12R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8,12-bis(hydroxymethyl)-4,12,15-trimethyl-5,9-dioxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-dienyl] hexadecanoate
PubChem CID: 70695827
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| Compound Synonyms | CHEMBL2012885, SCHEMBL16284903 |
|---|---|
| Topological Polar Surface Area | 168.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,6R,10S,11R,12R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8,12-bis(hydroxymethyl)-4,12,15-trimethyl-5,9-dioxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-dienyl] hexadecanoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Is Pains | False |
| Molecular Formula | C38H58O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SKBGPHPEAJWUCB-DYANUJJZSA-N |
| Fcsp3 | 0.7894736842105263 |
| Rotatable Bond Count | 20.0 |
| Compound Name | [(1S,2S,6R,10S,11R,12R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8,12-bis(hydroxymethyl)-4,12,15-trimethyl-5,9-dioxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-dienyl] hexadecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 674.403 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 674.403 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 674.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.811806400000002 |
| Inchi | InChI=1S/C38H58O10/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(42)47-34-25(3)37(46)28-20-24(2)33(44)36(28,45)21-27(22-39)31(43)30(37)32-35(5,23-40)38(32,34)48-26(4)41/h20-21,25,28,30,32,34,39-40,45-46H,6-19,22-23H2,1-5H3/t25-,28-,30+,32-,34-,35+,36-,37+,38-/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@@]2([C@@H]3C=C(C(=O)[C@]3(C=C(C(=O)[C@H]2[C@H]4[C@@]1([C@@]4(C)CO)OC(=O)C)CO)O)C)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aleurites Fordii (Plant) Rel Props:Source_db:cmaup_ingredients