(2S,5S,7R,15S)-12,18-dihydroxy-2,5,7,15-tetramethyl-6,16-dioxapentacyclo[9.7.0.02,8.05,7.013,17]octadeca-1(11),8,12,17-tetraen-10-one
PubChem CID: 71682092
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| Compound Synonyms | CHEMBL4165646 |
|---|---|
| Topological Polar Surface Area | 79.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 688.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,5S,7R,15S)-12,18-dihydroxy-2,5,7,15-tetramethyl-6,16-dioxapentacyclo[9.7.0.02,8.05,7.013,17]octadeca-1(11),8,12,17-tetraen-10-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C20H22O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PKEXFWWHNQGVIY-QKMKBPDTSA-N |
| Fcsp3 | 0.55 |
| Logs | -4.045 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.432 |
| Compound Name | (2S,5S,7R,15S)-12,18-dihydroxy-2,5,7,15-tetramethyl-6,16-dioxapentacyclo[9.7.0.02,8.05,7.013,17]octadeca-1(11),8,12,17-tetraen-10-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 342.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 342.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8918242000000003 |
| Inchi | InChI=1S/C20H22O5/c1-9-7-10-15(22)13-11(21)8-12-18(2,14(13)16(23)17(10)24-9)5-6-19(3)20(12,4)25-19/h8-9,22-23H,5-7H2,1-4H3/t9-,18-,19-,20+/m0/s1 |
| Smiles | C[C@H]1CC2=C(C3=C(C(=C2O1)O)[C@]4(CC[C@]5([C@@](C4=CC3=O)(O5)C)C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clerodendrum Trichotomum (Plant) Rel Props:Source_db:cmaup_ingredients