(1S,9R,10R,11R,12R,14R,17S)-5,7-dihydroxy-10,13,13,17-tetramethyl-9-(2-methylpropyl)-2-oxapentacyclo[8.7.2.01,11.03,8.012,14]nonadeca-3,5,7-triene-4,6-dicarbaldehyde
PubChem CID: 11744706
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| Compound Synonyms | SCHEMBL96423 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 808.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,9R,10R,11R,12R,14R,17S)-5,7-dihydroxy-10,13,13,17-tetramethyl-9-(2-methylpropyl)-2-oxapentacyclo[8.7.2.01,11.03,8.012,14]nonadeca-3,5,7-triene-4,6-dicarbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 7.1 |
| Molecular Formula | C28H38O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BIAFCXUFUQOOMP-ZTPAUCODSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -3.607 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.525 |
| Compound Name | (1S,9R,10R,11R,12R,14R,17S)-5,7-dihydroxy-10,13,13,17-tetramethyl-9-(2-methylpropyl)-2-oxapentacyclo[8.7.2.01,11.03,8.012,14]nonadeca-3,5,7-triene-4,6-dicarbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.272 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 454.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.674508854545456 |
| Inchi | InChI=1S/C28H38O5/c1-14(2)11-19-20-23(32)16(12-29)22(31)17(13-30)24(20)33-28-10-9-27(19,6)25(28)21-18(26(21,4)5)8-7-15(28)3/h12-15,18-19,21,25,31-32H,7-11H2,1-6H3/t15-,18+,19-,21+,25+,27+,28-/m0/s1 |
| Smiles | C[C@H]1CC[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