Macrocarpal I
PubChem CID: 177346
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| Compound Synonyms | Macrocarpal I, Macrocarpal J, 5-[1-[(1S,4R,4aR,6R,8aS)-4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde, 179388-54-6, SCHEMBL96425, CHEMBL463716, DTXSID10939211, 1,3-Benzenedicarboxaldehyde, 5-(1-(decahydro-4-hydroxy-6-(1-hydroxy-1-methylethyl)-4,8a-dimethyl-1-naphthalenyl)-3-methylbutyl)-2,4,6-trihydroxy-, (1S-(1alpha(S*),4beta,4abeta,6alpha,8aalpha))-, 2,4,6-Trihydroxy-5-{1-[4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyldecahydronaphthalen-1-yl]-3-methylbutyl}benzene-1,3-dicarbaldehyde, 5-{1-[(1S,4R,4AR,6R,8AS)-4-HYDROXY-6-(2-HYDROXYPROPAN-2-YL)-4,8A-DIMETHYL-OCTAHYDRONAPHTHALEN-1-YL]-3-METHYLBUTYL}-2,4,6-TRIHYDROXYBENZENE-1,3-DICARBALDEHYDE |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 746.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5-[1-[(1S,4R,4aR,6R,8aS)-4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C28H42O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PXQFFMATXFLUPK-FBWULOCESA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -4.04 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.348 |
| Compound Name | Macrocarpal I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.293 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 490.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.854306542857144 |
| Inchi | InChI=1S/C28H42O7/c1-15(2)11-17(22-24(32)18(13-29)23(31)19(14-30)25(22)33)20-8-10-28(6,35)21-12-16(26(3,4)34)7-9-27(20,21)5/h13-17,20-21,31-35H,7-12H2,1-6H3/t16-,17?,20+,21-,27+,28-/m1/s1 |
| Smiles | CC(C)CC([C@@H]1CC[C@@]([C@H]2[C@]1(CC[C@H](C2)C(C)(C)O)C)(C)O)C3=C(C(=C(C(=C3O)C=O)O)C=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Globulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all