(1S,4R,5S,6R,7S,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione
PubChem CID: 10785890
Connections displayed (default: 10).
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| Topological Polar Surface Area | 113.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 776.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,4R,5S,6R,7S,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione |
| Prediction Hob | 1.0 |
| Xlogp | -0.4 |
| Molecular Formula | C20H26O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VLYMLZRDCSQUQF-UUJDRYIBSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.301 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.199 |
| Compound Name | (1S,4R,5S,6R,7S,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 378.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 378.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9594102000000007 |
| Inchi | InChI=1S/C20H26O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,9-11,13,15-17,23-25H,5-7H2,1-3H3/t9-,10+,11+,13-,15+,16-,17-,18-,19-,20+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2CC(=O)O[C@H]3[C@@]24CO[C@@]([C@H]1O)([C@@H]4[C@@]5([C@@H](C3)C(=CC(=O)[C@H]5O)C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Epimedium Koreanum (Plant) Rel Props:Source_db:cmaup_ingredients