(1S,9R,10R,11R,12R,14R,16S)-5,7-dihydroxy-10,13,13,16-tetramethyl-9-(2-methylpropyl)-2-oxapentacyclo[8.6.2.01,11.03,8.012,14]octadeca-3,5,7-triene-4,6-dicarbaldehyde
PubChem CID: 162932728
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| Topological Polar Surface Area | 83.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 793.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,9R,10R,11R,12R,14R,16S)-5,7-dihydroxy-10,13,13,16-tetramethyl-9-(2-methylpropyl)-2-oxapentacyclo[8.6.2.01,11.03,8.012,14]octadeca-3,5,7-triene-4,6-dicarbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Molecular Formula | C27H36O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OZWKDZYKDNCTPT-AZVSDANLSA-N |
| Fcsp3 | 0.7037037037037037 |
| Logs | -3.551 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.406 |
| Compound Name | (1S,9R,10R,11R,12R,14R,16S)-5,7-dihydroxy-10,13,13,16-tetramethyl-9-(2-methylpropyl)-2-oxapentacyclo[8.6.2.01,11.03,8.012,14]octadeca-3,5,7-triene-4,6-dicarbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 440.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.251546 |
| Inchi | InChI=1S/C27H36O5/c1-13(2)9-17-19-22(31)15(11-28)21(30)16(12-29)23(19)32-27-8-7-26(17,6)24(27)20-18(10-14(27)3)25(20,4)5/h11-14,17-18,20,24,30-31H,7-10H2,1-6H3/t14-,17-,18+,20+,24+,26+,27-/m0/s1 |
| Smiles | C[C@H]1C[C@@H]2[C@@H](C2(C)C)[C@H]3[C@]14CC[C@@]3([C@H](C5=C(C(=C(C(=C5O4)C=O)O)C=O)O)CC(C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Globulus (Plant) Rel Props:Source_db:cmaup_ingredients