(1R,2R,4S,5S,9R,10S,12R,13R,14R,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-(3-oxobutyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-11,15-dione
PubChem CID: 45273127
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| Compound Synonyms | CHEMBL562783 |
|---|---|
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 780.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2R,4S,5S,9R,10S,12R,13R,14R,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-(3-oxobutyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-11,15-dione |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C23H34O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YLMIQQFZQZRZAT-BGBOOOQISA-N |
| Fcsp3 | 0.8695652173913043 |
| Logs | -2.036 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.459 |
| Compound Name | (1R,2R,4S,5S,9R,10S,12R,13R,14R,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-(3-oxobutyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-11,15-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 422.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.044411600000002 |
| Inchi | InChI=1S/C23H34O7/c1-11(25)5-6-12-15-16(27)17(28)18-22(3)8-4-7-21(2,10-24)13(22)9-14(26)23(18,19(12)29)20(15)30/h12-16,18,20,24,26-27,30H,4-10H2,1-3H3/t12-,13-,14-,15+,16-,18+,20-,21-,22-,23-/m1/s1 |
| Smiles | CC(=O)CC[C@@H]1[C@H]2[C@H](C(=O)[C@H]3[C@@]4(CCC[C@]([C@H]4C[C@H]([C@]3([C@@H]2O)C1=O)O)(C)CO)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Scoparius (Plant) Rel Props:Source_db:cmaup_ingredients