Harperfolide
PubChem CID: 72714904
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| Compound Synonyms | HARPERFOLIDE, methyl (Z)-3-((1R,2R,4S,7R,8S,11R,12R,13R,17S)-13,17-dihydroxy-7-(2-hydroxy-5-oxo-2H-furan-4-yl)-1,8,12,15,15-pentamethyl-5,14-dioxo-3,6,16-trioxapentacyclo(9.6.0.02,4.02,8.013,17)heptadecan-12-yl)prop-2-enoate, methyl (Z)-3-[(1R,2R,4S,7R,8S,11R,12R,13R,17S)-13,17-dihydroxy-7-(2-hydroxy-5-oxo-2H-furan-4-yl)-1,8,12,15,15-pentamethyl-5,14-dioxo-3,6,16-trioxapentacyclo[9.6.0.02,4.02,8.013,17]heptadecan-12-yl]prop-2-enoate, CHEMBL2398514 |
|---|---|
| Topological Polar Surface Area | 178.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (Z)-3-[(1R,2R,4S,7R,8S,11R,12R,13R,17S)-13,17-dihydroxy-7-(2-hydroxy-5-oxo-2H-furan-4-yl)-1,8,12,15,15-pentamethyl-5,14-dioxo-3,6,16-trioxapentacyclo[9.6.0.02,4.02,8.013,17]heptadecan-12-yl]prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C27H32O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FBSDZWINUANERE-SYFIMXEOSA-N |
| Fcsp3 | 0.7037037037037037 |
| Logs | -4.338 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.131 |
| Compound Name | Harperfolide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 548.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 548.189 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 548.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.1470542000000012 |
| Inchi | InChI=1S/C27H32O12/c1-21(2)20(32)25(33)22(3,10-8-14(28)35-6)13-7-9-23(4)16(12-11-15(29)36-18(12)30)37-19(31)17-26(23,38-17)24(13,5)27(25,34)39-21/h8,10-11,13,15-17,29,33-34H,7,9H2,1-6H3/b10-8-/t13-,15?,16+,17-,22-,23+,24-,25+,26-,27+/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@]4(C(=O)C(O[C@]4([C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=CC(OC6=O)O)C)O)(C)C)O)(C)/C=C\C(=O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Harrisonia Perforata (Plant) Rel Props:Source_db:cmaup_ingredients