Carolin C
PubChem CID: 44559091
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| Compound Synonyms | carolin C, (2S)-4-((11R)-11-((2R,5S)-5-((2S,5S)-5-((1S)-1,5-dihydroxyundecyl)oxolan-2-yl)oxolan-2-yl)-11-hydroxyundecyl)-2-methyl-2H-furan-5-one, (2S)-4-[(11R)-11-[(2R,5S)-5-[(2S,5S)-5-[(1S)-1,5-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-11-hydroxyundecyl]-2-methyl-2H-furan-5-one, CHEMBL448742, 201167-33-1 |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 770.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S)-4-[(11R)-11-[(2R,5S)-5-[(2S,5S)-5-[(1S)-1,5-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-11-hydroxyundecyl]-2-methyl-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.4 |
| Molecular Formula | C35H62O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XJTBKNFACRAPEK-OGUHHNHRSA-N |
| Fcsp3 | 0.9142857142857144 |
| Logs | -4.836 |
| Rotatable Bond Count | 23.0 |
| Logd | 4.844 |
| Compound Name | Carolin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.45 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.45 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 594.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.327418800000005 |
| Inchi | InChI=1S/C35H62O7/c1-3-4-5-13-17-28(36)18-15-20-30(38)32-22-24-34(42-32)33-23-21-31(41-33)29(37)19-14-11-9-7-6-8-10-12-16-27-25-26(2)40-35(27)39/h25-26,28-34,36-38H,3-24H2,1-2H3/t26-,28?,29+,30-,31+,32-,33-,34-/m0/s1 |
| Smiles | CCCCCCC(CCC[C@@H]([C@@H]1CC[C@H](O1)[C@@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCCC3=C[C@@H](OC3=O)C)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Spinescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all