(15S)-11,19,20-trihydroxy-7,7-dimethyl-15-(2-methylprop-1-enyl)-2,8,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,10,17,19,21-octaen-13-one
PubChem CID: 162987165
Connections displayed (default: 10).
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| Topological Polar Surface Area | 105.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 883.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (15S)-11,19,20-trihydroxy-7,7-dimethyl-15-(2-methylprop-1-enyl)-2,8,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,10,17,19,21-octaen-13-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C25H22O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SUXAIEIHGDSOAY-IBGZPJMESA-N |
| Fcsp3 | 0.24 |
| Logs | -3.524 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.41 |
| Compound Name | (15S)-11,19,20-trihydroxy-7,7-dimethyl-15-(2-methylprop-1-enyl)-2,8,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,10,17,19,21-octaen-13-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 434.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 434.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.729252800000001 |
| Inchi | InChI=1S/C25H22O7/c1-11(2)7-19-21-22(29)20-16(28)10-18-12(5-6-25(3,4)32-18)23(20)31-24(21)13-8-14(26)15(27)9-17(13)30-19/h5-10,19,26-28H,1-4H3/t19-/m0/s1 |
| Smiles | CC(=C[C@H]1C2=C(C3=CC(=C(C=C3O1)O)O)OC4=C(C2=O)C(=CC5=C4C=CC(O5)(C)C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Sarrachoides (Plant) Rel Props:Source_db:cmaup_ingredients