(1S,5R,6R,9S)-5,10,15-trihydroxy-12-(1-hydroxyethyl)-1,6-dimethyl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadec-11(16)-ene-7,14-dione
PubChem CID: 5318455
Connections displayed (default: 10).
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| Topological Polar Surface Area | 146.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 792.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,5R,6R,9S)-5,10,15-trihydroxy-12-(1-hydroxyethyl)-1,6-dimethyl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadec-11(16)-ene-7,14-dione |
| Prediction Hob | 1.0 |
| Xlogp | -2.5 |
| Molecular Formula | C18H22O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RMXUHYZZOOHMHZ-IFYXAOAJSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -4.949 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.76 |
| Compound Name | (1S,5R,6R,9S)-5,10,15-trihydroxy-12-(1-hydroxyethyl)-1,6-dimethyl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadec-11(16)-ene-7,14-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 382.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 382.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.5885630000000008 |
| Inchi | InChI=1S/C18H22O9/c1-4(19)9-5-6(8(21)15(23)26-9)17(2)12-10(7(5)20)27-16(24)18(12,3)13(22)11-14(17)25-11/h4,7-14,19-22H,1-3H3/t4?,7?,8?,9?,10-,11?,12?,13+,14?,17-,18-/m1/s1 |
| Smiles | CC(C1C2=C(C(C(=O)O1)O)[C@@]3(C4[C@@H](C2O)OC(=O)[C@]4([C@H](C5C3O5)O)C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Podocarpus Macrophyllus (Plant) Rel Props:Source_db:cmaup_ingredients