[(1S,2S,6S,7R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6,7-trihydroxy-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: 44559592
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| Compound Synonyms | CHEMBL502495 |
|---|---|
| Topological Polar Surface Area | 151.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,6S,7R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6,7-trihydroxy-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 | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C36H56O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VAIYGYMQYFLHTM-SKTVXCILSA-N |
| Fcsp3 | 0.8055555555555556 |
| Logs | -4.374 |
| Rotatable Bond Count | 17.0 |
| Logd | 3.772 |
| Compound Name | [(1S,2S,6S,7R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6,7-trihydroxy-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 | 632.392 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 632.392 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 632.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.4152770000000015 |
| Inchi | InChI=1S/C36H56O9/c1-7-8-9-10-11-12-13-14-15-16-17-18-28(39)44-32-23(3)34(42)26(29-33(5,6)36(29,32)45-24(4)38)20-25(21-37)31(41)35(43)27(34)19-22(2)30(35)40/h19-20,23,26-27,29,31-32,37,41-43H,7-18,21H2,1-6H3/t23-,26+,27+,29-,31-,32-,34-,35-,36-/m1/s1 |
| Smiles | CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C([C@H]([C@]3([C@H]2C=C(C3=O)C)O)O)CO)[C@H]4[C@@]1(C4(C)C)OC(=O)C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hippomane Mancinella (Plant) Rel Props:Source_db:cmaup_ingredients