(1R,4R,5R,8S,9R,10R,11S,12S,16S,18R)-9,12,18-trihydroxy-4,11,15-trimethyl-3,7-dioxapentacyclo[8.8.0.01,5.04,8.011,16]octadec-14-ene-6,13-dione
PubChem CID: 10021668
Connections displayed (default: 10).
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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 | 761.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,4R,5R,8S,9R,10R,11S,12S,16S,18R)-9,12,18-trihydroxy-4,11,15-trimethyl-3,7-dioxapentacyclo[8.8.0.01,5.04,8.011,16]octadec-14-ene-6,13-dione |
| Prediction Hob | 1.0 |
| Xlogp | -1.0 |
| Molecular Formula | C19H24O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FNBJCARFLWAAPK-PNBKXPJYSA-N |
| Fcsp3 | 0.7894736842105263 |
| Logs | -4.322 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.166 |
| Compound Name | (1R,4R,5R,8S,9R,10R,11S,12S,16S,18R)-9,12,18-trihydroxy-4,11,15-trimethyl-3,7-dioxapentacyclo[8.8.0.01,5.04,8.011,16]octadec-14-ene-6,13-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 364.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 364.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4440428 |
| Inchi | InChI=1S/C19H24O7/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/h4,8,10-15,21-23H,5-6H2,1-3H3/t8-,10+,11+,12+,13-,14+,15-,17-,18+,19+/m0/s1 |
| Smiles | CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@H]([C@]34[C@@H]2[C@H]([C@H]5[C@@]([C@@H]3C(=O)O5)(OC4)C)O)O)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Samadera Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients