methyl (1R,4S,5R,8S,9R,10R,11R,12R)-9,12-dihydroxy-4,11,14-trimethyl-6,17-dioxo-3,7-dioxapentacyclo[8.7.0.01,5.04,8.011,15]heptadeca-13,15-diene-12-carboxylate
PubChem CID: 21574499
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| Topological Polar Surface Area | 119.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 919.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (1R,4S,5R,8S,9R,10R,11R,12R)-9,12-dihydroxy-4,11,14-trimethyl-6,17-dioxo-3,7-dioxapentacyclo[8.7.0.01,5.04,8.011,15]heptadeca-13,15-diene-12-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -1.2 |
| Molecular Formula | C20H22O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LHUSSIYFBNCANU-HSVUOORVSA-N |
| Fcsp3 | 0.65 |
| Logs | -3.953 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.176 |
| Compound Name | methyl (1R,4S,5R,8S,9R,10R,11R,12R)-9,12-dihydroxy-4,11,14-trimethyl-6,17-dioxo-3,7-dioxapentacyclo[8.7.0.01,5.04,8.011,15]heptadeca-13,15-diene-12-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 390.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3787056000000004 |
| Inchi | InChI=1S/C20H22O8/c1-8-6-20(25,16(24)26-4)17(2)9(8)5-10(21)19-7-27-18(3)13(19)15(23)28-14(18)11(22)12(17)19/h5-6,11-14,22,25H,7H2,1-4H3/t11-,12-,13+,14+,17+,18+,19-,20+/m1/s1 |
| Smiles | CC1=C[C@@]([C@]2(C1=CC(=O)[C@]34[C@@H]2[C@H]([C@H]5[C@]([C@@H]3C(=O)O5)(OC4)C)O)C)(C(=O)OC)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