5-[(E)-5,6-dimethylhept-3-en-2-yl]-4,17-dimethyl-18-oxapentacyclo[9.6.1.01,9.04,8.012,17]octadec-9-en-14-ol
PubChem CID: 5317141
Connections displayed (default: 10).
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| Topological Polar Surface Area | 29.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 752.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[(E)-5,6-dimethylhept-3-en-2-yl]-4,17-dimethyl-18-oxapentacyclo[9.6.1.01,9.04,8.012,17]octadec-9-en-14-ol |
| Prediction Hob | 1.0 |
| Xlogp | 6.2 |
| Molecular Formula | C28H44O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XSBIAMRLXDVYMG-BQYQJAHWSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -6.592 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.466 |
| Compound Name | 5-[(E)-5,6-dimethylhept-3-en-2-yl]-4,17-dimethyl-18-oxapentacyclo[9.6.1.01,9.04,8.012,17]octadec-9-en-14-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.334 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.334 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 412.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.034179600000002 |
| Inchi | InChI=1S/C28H44O2/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-16-25-24-15-20(29)11-12-27(24,6)28(23,30-25)14-13-26(21,22)5/h7-8,16-22,24-25,29H,9-15H2,1-6H3/b8-7+ |
| Smiles | CC(C)C(C)/C=C/C(C)C1CCC2C1(CCC34C2=CC(O3)C5C4(CCC(C5)O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Prunus Armeniaca (Plant) Rel Props:Source_db:cmaup_ingredients