Plagionicin D
PubChem CID: 44583895
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| Compound Synonyms | Plagionicin D, (2S)-2-methyl-4-((13R)-8,9,13-trihydroxy-13-((2R,5R)-5-((1R)-1-hydroxytridecyl)oxolan-2-yl)-3-oxotridecyl)-2H-furan-5-one, (2S)-2-methyl-4-[(13R)-8,9,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-3-oxotridecyl]-2H-furan-5-one, CHEMBL446728, 913969-37-6 |
|---|---|
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 799.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S)-2-methyl-4-[(13R)-8,9,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-3-oxotridecyl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C35H62O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VOXWAHYPXDTYMF-FZOMXNFUSA-N |
| Fcsp3 | 0.8857142857142857 |
| Logs | -4.57 |
| Rotatable Bond Count | 26.0 |
| Logd | 4.481 |
| Compound Name | Plagionicin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 610.444 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 610.444 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 610.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.163912600000004 |
| Inchi | InChI=1S/C35H62O8/c1-3-4-5-6-7-8-9-10-11-12-18-31(39)33-23-24-34(43-33)32(40)20-15-19-30(38)29(37)17-14-13-16-28(36)22-21-27-25-26(2)42-35(27)41/h25-26,29-34,37-40H,3-24H2,1-2H3/t26-,29?,30?,31+,32+,33+,34+/m0/s1 |
| Smiles | CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCC(C(CCCCC(=O)CCC2=C[C@@H](OC2=O)C)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Disepalum Plagioneurum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all