(2,4-Cis And Trans)-Gigantecinone
PubChem CID: 10627889
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| Compound Synonyms | (2,4-cis and trans)-Gigantecinone, (5R)-5-(5-((2R,5S)-5-((1S,4R)-1,4-dihydroxy-4-((2R,5R)-5-((1R)-1-hydroxytridecyl)oxolan-2-yl)butyl)oxolan-2-yl)pentyl)-3-(2-oxopropyl)oxolan-2-one, (5R)-5-[5-[(2R,5S)-5-[(1S,4R)-1,4-dihydroxy-4-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]butyl]oxolan-2-yl]pentyl]-3-(2-oxopropyl)oxolan-2-one, (5r)-5-{5-[(2r,5s)-5-[(1s,4r)-1,4-dihydroxy-4-[(2r,5r)-5-[(1r)-1-hydroxytridecyl]oxolan-2-yl]butyl]oxolan-2-yl]pentyl}-3-(2-oxopropyl)oxolan-2-one, CHEMBL509358 |
|---|---|
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 820.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (5R)-5-[5-[(2R,5S)-5-[(1S,4R)-1,4-dihydroxy-4-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]butyl]oxolan-2-yl]pentyl]-3-(2-oxopropyl)oxolan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.8 |
| Molecular Formula | C37H66O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SIKLPUJCNJTZFZ-YUECQCAUSA-N |
| Fcsp3 | 0.945945945945946 |
| Logs | -6.311 |
| Rotatable Bond Count | 25.0 |
| Logd | 4.527 |
| Compound Name | (2,4-Cis And Trans)-Gigantecinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 638.476 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 638.476 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 638.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.090547400000002 |
| Inchi | InChI=1S/C37H66O8/c1-3-4-5-6-7-8-9-10-11-15-18-31(39)35-23-24-36(45-35)33(41)21-20-32(40)34-22-19-29(43-34)16-13-12-14-17-30-26-28(25-27(2)38)37(42)44-30/h28-36,39-41H,3-26H2,1-2H3/t28?,29-,30-,31-,32+,33-,34+,35-,36-/m1/s1 |
| Smiles | CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@@H]([C@@H]2CC[C@H](O2)CCCCC[C@@H]3CC(C(=O)O3)CC(=O)C)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Goniothalamus Giganteus (Plant) Rel Props:Source_db:npass_chem_all