Calamistrin E
PubChem CID: 11801608
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | calamistrin E, (2S)-4-((3R,13R)-3,13-dihydroxy-13-((2R,5R)-5-((Z,1R)-1-hydroxytetradec-4-enyl)oxolan-2-yl)tridecyl)-2-methyl-2H-furan-5-one, (2S)-4-[(3R,13R)-3,13-dihydroxy-13-[(2R,5R)-5-[(Z,1R)-1-hydroxytetradec-4-enyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one, CHEMBL451654, 271597-98-9 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 749.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S)-4-[(3R,13R)-3,13-dihydroxy-13-[(2R,5R)-5-[(Z,1R)-1-hydroxytetradec-4-enyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 9.9 |
| Molecular Formula | C36H64O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UNXIMIFMCNSOAC-QBXDJIRYSA-N |
| Fcsp3 | 0.8611111111111112 |
| Logs | -4.324 |
| Rotatable Bond Count | 26.0 |
| Logd | 4.717 |
| Compound Name | Calamistrin E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 592.47 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 592.47 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 592.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.049592400000005 |
| Inchi | InChI=1S/C36H64O6/c1-3-4-5-6-7-8-9-10-13-16-19-22-32(38)34-26-27-35(42-34)33(39)23-20-17-14-11-12-15-18-21-31(37)25-24-30-28-29(2)41-36(30)40/h13,16,28-29,31-35,37-39H,3-12,14-15,17-27H2,1-2H3/b16-13-/t29-,31+,32+,33+,34+,35+/m0/s1 |
| Smiles | CCCCCCCCC/C=C\CC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCC[C@H](CCC2=C[C@@H](OC2=O)C)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uvaria Calamistrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all