(1R,2R,3R,6R,8S,12S,13S,14R,15R,16S,17R)-2,3,12,15,16,19-hexahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione
PubChem CID: 10071101
Connections displayed (default: 10).
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| Topological Polar Surface Area | 174.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 887.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2R,3R,6R,8S,12S,13S,14R,15R,16S,17R)-2,3,12,15,16,19-hexahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione |
| Prediction Hob | 1.0 |
| Xlogp | -2.9 |
| Molecular Formula | C20H26O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WYMLQUXVTATHIE-UXBWXYRESA-N |
| Fcsp3 | 0.8 |
| Logs | -0.764 |
| Rotatable Bond Count | 0.0 |
| Logd | -1.077 |
| Compound Name | (1R,2R,3R,6R,8S,12S,13S,14R,15R,16S,17R)-2,3,12,15,16,19-hexahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 426.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6315916000000006 |
| Inchi | InChI=1S/C20H26O10/c1-6-4-8(21)12(23)17(2)7(6)5-9-19-11(17)10(22)13(24)18(3,30-16(19)27)20(19,28)14(25)15(26)29-9/h4,7,9-14,16,22-25,27-28H,5H2,1-3H3/t7-,9+,10+,11+,12+,13-,14-,16?,17-,18+,19+,20+/m0/s1 |
| Smiles | CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@]4([C@H](C(=O)O3)O)O)(OC5O)C)O)O)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brucea Javanica (Plant) Rel Props:Source_db:cmaup_ingredients