[(1R,2R,6R,10S,11R,12R,13S,14R,15R)-13-acetyloxy-1-hydroxy-8,12-bis(hydroxymethyl)-4,12,15-trimethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] hexadecanoate
PubChem CID: 70691634
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| Compound Synonyms | CHEMBL2013009, SCHEMBL16284904 |
|---|---|
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2R,6R,10S,11R,12R,13S,14R,15R)-13-acetyloxy-1-hydroxy-8,12-bis(hydroxymethyl)-4,12,15-trimethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] hexadecanoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 7.2 |
| Is Pains | False |
| Molecular Formula | C38H60O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BPOPPBUSFQTHKU-MZJFLQOSSA-N |
| Fcsp3 | 0.8157894736842105 |
| Rotatable Bond Count | 20.0 |
| Compound Name | [(1R,2R,6R,10S,11R,12R,13S,14R,15R)-13-acetyloxy-1-hydroxy-8,12-bis(hydroxymethyl)-4,12,15-trimethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] hexadecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 644.429 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 644.429 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 644.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.035418000000002 |
| Inchi | InChI=1S/C38H60O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32(42)45-35-26(3)37(44)30-20-25(2)33(43)29(30)21-28(23-39)22-31(37)34-36(5,24-40)38(34,35)46-27(4)41/h20,22,26,29-31,34-35,39-40,44H,6-19,21,23-24H2,1-5H3/t26-,29-,30-,31+,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@@H]3CC(=C[C@H]2[C@H]4[C@@]1([C@@]4(C)CO)OC(=O)C)CO)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