[(1S,6R,13S,14R,15R)-13-acetyloxy-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] tetradecanoate
PubChem CID: 130355805
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| Compound Synonyms | SCHEMBL19271683 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | PHEDXBVPIONUQT-UASQRVBHSA-N |
| Fcsp3 | 0.8055555555555556 |
| Rotatable Bond Count | 17.0 |
| Heavy Atom Count | 44.0 |
| Compound Name | [(1S,6R,13S,14R,15R)-13-acetyloxy-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] tetradecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 616.398 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 616.398 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 616.8 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,6R,13S,14R,15R)-13-acetyloxy-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] tetradecanoate |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -6.668883200000002 |
| Inchi | InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27?,28?,30?,32-,34-,35-,36-/m1/s1 |
| Smiles | CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2(C(C=C(C[C@]3(C2C=C(C3=O)C)O)CO)C4[C@@]1(C4(C)C)OC(=O)C)O)C |
| Xlogp | 6.5 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C36H56O8 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Tiglium (Plant) Rel Props:Source_db:cmaup_ingredients