[(1S,4S,7R,9S,10S,13S,14S,16R)-5,5,9,14-tetramethyl-6-oxo-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-7-yl] hexadecanoate
PubChem CID: 162923978
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| Topological Polar Surface Area | 55.9 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 910.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,4S,7R,9S,10S,13S,14S,16R)-5,5,9,14-tetramethyl-6-oxo-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-7-yl] hexadecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 11.3 |
| Molecular Formula | C36H60O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NLEUGYLVAUVHNB-IFOFVCEPSA-N |
| Fcsp3 | 0.9444444444444444 |
| Logs | -7.465 |
| Rotatable Bond Count | 16.0 |
| Logd | 5.531 |
| Compound Name | [(1S,4S,7R,9S,10S,13S,14S,16R)-5,5,9,14-tetramethyl-6-oxo-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-7-yl] hexadecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 556.449 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 556.449 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 556.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.3430064 |
| Inchi | InChI=1S/C36H60O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(37)39-27-25-34(4)28(33(2,3)31(27)38)22-23-36-24-26(20-21-29(34)36)35(5)32(36)40-35/h26-29,32H,6-25H2,1-5H3/t26-,27+,28+,29-,32-,34+,35-,36-/m0/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)O[C@@H]1C[C@]2([C@@H]3CC[C@H]4C[C@]3(CC[C@@H]2C(C1=O)(C)C)[C@@H]5[C@]4(O5)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:cmaup_ingredients