(3R,4S)-3-[(2S)-2-methoxypropyl]-4-methylnonacosan-2-one
PubChem CID: 162875713
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 446.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3R,4S)-3-[(2S)-2-methoxypropyl]-4-methylnonacosan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 14.9 |
| Molecular Formula | C34H68O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FSHDNECJTZBPGP-VDCPHJTRSA-N |
| Fcsp3 | 0.9705882352941176 |
| Logs | -7.655 |
| Rotatable Bond Count | 29.0 |
| Logd | 5.65 |
| Compound Name | (3R,4S)-3-[(2S)-2-methoxypropyl]-4-methylnonacosan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 508.522 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 508.522 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 508.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.461979200000004 |
| Inchi | InChI=1S/C34H68O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31(2)34(33(4)35)30-32(3)36-5/h31-32,34H,6-30H2,1-5H3/t31-,32-,34+/m0/s1 |
| Smiles | CCCCCCCCCCCCCCCCCCCCCCCCC[C@H](C)[C@@H](C[C@H](C)OC)C(=O)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curculigo Orchioides (Plant) Rel Props:Source_db:cmaup_ingredients