Gnidilatidin 20-palmitate
PubChem CID: 5358536
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Gnidilatidin 20-palmitate, 60195-68-8, DTXSID00418409, NSC261426, GNIDIA B644130K213 ORIGIN, NSC-261426 |
|---|---|
| Topological Polar Surface Area | 150.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1760.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-8-(hexadecanoyloxymethyl)-6,7-dihydroxy-4,18-dimethyl-14-[(1E,3E)-nona-1,3-dienyl]-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 12.2 |
| Molecular Formula | C53H74O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RVYDSMXGZPSDMF-ZKMIAEEZSA-N |
| Fcsp3 | 0.6792452830188679 |
| Logs | -3.368 |
| Rotatable Bond Count | 27.0 |
| Logd | 5.124 |
| Compound Name | Gnidilatidin 20-palmitate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 886.523 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 886.523 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 887.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -11.294891800000002 |
| Inchi | InChI=1S/C53H74O11/c1-7-9-11-13-15-16-17-18-19-20-21-23-28-32-41(54)59-35-49-45(61-49)42-46-52(36(3)4)44(60-47(56)39-30-26-25-27-31-39)38(6)53(42,40-34-37(5)43(55)51(40,58)48(49)57)64-50(62-46,63-52)33-29-24-22-14-12-10-8-2/h22,24-27,29-31,33-34,38,40,42,44-46,48,57-58H,3,7-21,23,28,32,35H2,1-2,4-6H3/b24-22+,33-29+/t38-,40?,42+,44-,45+,46-,48-,49+,50-,51-,52+,53+/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)OC[C@@]12[C@@H](O1)[C@H]3[C@@H]4[C@@]5([C@@H]([C@H]([C@@]3(C6C=C(C(=O)[C@]6([C@@H]2O)O)C)O[C@](O4)(O5)/C=C/C=C/CCCCC)C)OC(=O)C7=CC=CC=C7)C(=C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Oleoides (Plant) Rel Props:Source_db:cmaup_ingredients