(1R,4S,5R,8S,9R,10R,11S,12S,13R,15R,16S)-9,12,13-trihydroxy-4,11,15-trimethyl-3,7-dioxapentacyclo[8.8.0.01,5.04,8.011,16]octadecane-6,18-dione
PubChem CID: 21574501
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| Topological Polar Surface Area | 113.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 708.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,4S,5R,8S,9R,10R,11S,12S,13R,15R,16S)-9,12,13-trihydroxy-4,11,15-trimethyl-3,7-dioxapentacyclo[8.8.0.01,5.04,8.011,16]octadecane-6,18-dione |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -0.9 |
| Is Pains | False |
| Molecular Formula | C19H26O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YYTLZLJYNQJRGD-XJQYOZBDSA-N |
| Fcsp3 | 0.8947368421052632 |
| Rotatable Bond Count | 0.0 |
| Compound Name | (1R,4S,5R,8S,9R,10R,11S,12S,13R,15R,16S)-9,12,13-trihydroxy-4,11,15-trimethyl-3,7-dioxapentacyclo[8.8.0.01,5.04,8.011,16]octadecane-6,18-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 366.168 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 366.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 366.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5573420000000002 |
| Inchi | InChI=1S/C19H26O7/c1-7-4-9(20)14(23)17(2)8(7)5-10(21)19-6-25-18(3)13(19)16(24)26-15(18)11(22)12(17)19/h7-9,11-15,20,22-23H,4-6H2,1-3H3/t7-,8+,9-,11-,12-,13+,14-,15+,17+,18+,19-/m1/s1 |
| Smiles | C[C@@H]1C[C@H]([C@H]([C@]2([C@H]1CC(=O)[C@]34[C@@H]2[C@H]([C@H]5[C@]([C@@H]3C(=O)O5)(OC4)C)O)C)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Samadera Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients