[(1S,4S,6S,9R,10S,13S,14S,16R)-5,5,9,14-tetramethyl-7-oxo-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-6-yl] tetradecanoate
PubChem CID: 162963146
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| Topological Polar Surface Area | 55.9 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 880.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,4S,6S,9R,10S,13S,14S,16R)-5,5,9,14-tetramethyl-7-oxo-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-6-yl] tetradecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 10.1 |
| Molecular Formula | C34H56O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OHHIUWHXRBOXGU-LSOVJECJSA-N |
| Fcsp3 | 0.9411764705882352 |
| Logs | -7.258 |
| Rotatable Bond Count | 14.0 |
| Logd | 5.244 |
| Compound Name | [(1S,4S,6S,9R,10S,13S,14S,16R)-5,5,9,14-tetramethyl-7-oxo-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-6-yl] tetradecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 528.418 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.418 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 528.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.551371600000003 |
| Inchi | InChI=1S/C34H56O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-28(36)37-29-25(35)23-32(4)26(31(29,2)3)20-21-34-22-24(18-19-27(32)34)33(5)30(34)38-33/h24,26-27,29-30H,6-23H2,1-5H3/t24-,26+,27-,29+,30-,32+,33-,34-/m0/s1 |
| Smiles | CCCCCCCCCCCCCC(=O)O[C@@H]1C(=O)C[C@]2([C@@H]3CC[C@H]4C[C@]3(CC[C@@H]2C1(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