(2S,5S,7R,8S,15R)-12,18-dihydroxy-15-(hydroxymethyl)-2,7-dimethyl-16-oxapentacyclo[9.7.0.02,8.05,7.013,17]octadeca-1(11),12,17-trien-10-one
PubChem CID: 132556481
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| Compound Synonyms | CHEMBL4173980 |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | VDKZQCLEKHTYQC-PRRPCTAOSA-N |
| Fcsp3 | 0.65 |
| Rotatable Bond Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Compound Name | (2S,5S,7R,8S,15R)-12,18-dihydroxy-15-(hydroxymethyl)-2,7-dimethyl-16-oxapentacyclo[9.7.0.02,8.05,7.013,17]octadeca-1(11),12,17-trien-10-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.162 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 607.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 344.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,5S,7R,8S,15R)-12,18-dihydroxy-15-(hydroxymethyl)-2,7-dimethyl-16-oxapentacyclo[9.7.0.02,8.05,7.013,17]octadeca-1(11),12,17-trien-10-one |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -4.3360234 |
| Inchi | InChI=1S/C20H24O5/c1-19-4-3-9-7-20(9,2)13(19)6-12(22)14-15(19)17(24)18-11(16(14)23)5-10(8-21)25-18/h9-10,13,21,23-24H,3-8H2,1-2H3/t9-,10+,13+,19-,20+/m0/s1 |
| Smiles | C[C@]12CC[C@H]3C[C@]3([C@@H]1CC(=O)C4=C2C(=C5C(=C4O)C[C@@H](O5)CO)O)C |
| Xlogp | 3.6 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C20H24O5 |
- 1. Outgoing r'ship
FOUND_INto/from Clerodendrum Trichotomum (Plant) Rel Props:Source_db:cmaup_ingredients