Gigantrionenin
PubChem CID: 5470005
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| Compound Synonyms | Gigantrionenin, CHEBI:65963, (2S)-2-methyl-4-[7-[(2R,5S)-5-[(Z,1S,4R,5R)-1,4,5-trihydroxyhenicos-8-enyl]oxolan-2-yl]heptyl]-2H-furan-5-one, (5S)-5-methyl-3-(7-{(2R,5S)-5-[(1S,4R,5R,8Z)-1,4,5-trihydroxyhenicos-8-en-1-yl]tetrahydrofuran-2-yl}heptyl)furan-2(5H)-one, (2S)-2-methyl-4-(7-((2R,5S)-5-((Z,1S,4R,5R)-1,4,5-trihydroxyhenicos-8-enyl)oxolan-2-yl)heptyl)-2H-furan-5-one, (5S)-5-methyl-3-(7-((2R,5S)-5-((1S,4R,5R,8Z)-1,4,5-trihydroxyhenicos-8-en-1-yl)tetrahydrofuran-2-yl)heptyl)furan-2(5H)-one, NSC695398, CHEMBL501337, NSC-695398, Q27134465, 145403-35-6 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 764.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S)-2-methyl-4-[7-[(2R,5S)-5-[(Z,1S,4R,5R)-1,4,5-trihydroxyhenicos-8-enyl]oxolan-2-yl]heptyl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 10.6 |
| Molecular Formula | C37H66O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HASWAOYLTAODRS-VKJZEEHVSA-N |
| Fcsp3 | 0.8648648648648649 |
| Logs | -3.564 |
| Rotatable Bond Count | 27.0 |
| Logd | 5.011 |
| Compound Name | Gigantrionenin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 606.486 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 606.486 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 606.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.530459800000004 |
| Inchi | InChI=1S/C37H66O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24-33(38)34(39)26-27-35(40)36-28-25-32(43-36)23-20-17-15-16-19-22-31-29-30(2)42-37(31)41/h14,18,29-30,32-36,38-40H,3-13,15-17,19-28H2,1-2H3/b18-14-/t30-,32+,33+,34+,35-,36-/m0/s1 |
| Smiles | CCCCCCCCCCCC/C=C\CC[C@H]([C@@H](CC[C@@H]([C@@H]1CC[C@H](O1)CCCCCCCC2=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 Goniothalamus Giganteus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all