(2S)-4-[(2R)-14-[(4R,5R)-5-[(Z)-hexadec-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-8-oxotetradecyl]-2-methyl-2H-furan-5-one
PubChem CID: 10372038
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| Compound Synonyms | CHEMBL443440 |
|---|---|
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 877.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S)-4-[(2R)-14-[(4R,5R)-5-[(Z)-hexadec-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-8-oxotetradecyl]-2-methyl-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 11.5 |
| Molecular Formula | C40H70O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BXVOYQPIMROCGF-HNZHMDFNSA-N |
| Fcsp3 | 0.85 |
| Logs | -4.392 |
| Rotatable Bond Count | 29.0 |
| Logd | 5.459 |
| Compound Name | (2S)-4-[(2R)-14-[(4R,5R)-5-[(Z)-hexadec-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-8-oxotetradecyl]-2-methyl-2H-furan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 646.517 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 646.517 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 647.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -9.182362800000003 |
| Inchi | InChI=1S/C40H70O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-24-29-37-38(46-40(3,4)45-37)30-25-19-18-21-26-35(41)27-22-20-23-28-36(42)32-34-31-33(2)44-39(34)43/h16-17,31,33,36-38,42H,5-15,18-30,32H2,1-4H3/b17-16-/t33-,36+,37+,38+/m0/s1 |
| Smiles | CCCCCCCCCCCC/C=C\CC[C@@H]1[C@H](OC(O1)(C)C)CCCCCCC(=O)CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xylopia Aromatica (Plant) Rel Props:Source_db:cmaup_ingredients