CID 91895404
PubChem CID: 91895404
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| Compound Synonyms | Macrocarpal N, 221899-21-4, CID 91895404, CHEMBL3903724, 5-[(1S)-1-[(1R,2R)-2-[(1R,3R)-2,2-DIMETHYL-3-(3-OXOBUTYL)CYCLOPROPYL]-1-METHYL-3-OXOCYCLOPENTYL]-3-METHYLBUTYL]-2,4,6-TRIHYDROXYBENZENE-1,3-DICARBALDEHYDE, AKOS032961719, FS-10058, CS-0023922 |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 813.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5-[(1S)-1-[(1R,2R)-2-[(1R,3R)-2,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-1-methyl-3-oxocyclopentyl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C28H38O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KGPNGYABEKLGJP-XTZMCNFWSA-N |
| Fcsp3 | 0.6428571428571429 |
| Logs | -4.063 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.276 |
| Compound Name | CID 91895404 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 486.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.347808142857145 |
| Inchi | InChI=1S/C28H38O7/c1-14(2)11-19(21-25(34)16(12-29)24(33)17(13-30)26(21)35)28(6)10-9-20(32)23(28)22-18(27(22,4)5)8-7-15(3)31/h12-14,18-19,22-23,33-35H,7-11H2,1-6H3/t18-,19-,22-,23-,28-/m1/s1 |
| Smiles | CC(C)C[C@H](C1=C(C(=C(C(=C1O)C=O)O)C=O)O)[C@]2(CCC(=O)[C@@H]2[C@H]3[C@H](C3(C)C)CCC(=O)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Robusta (Plant) Rel Props:Source_db:cmaup_ingredients