(2R,6R,8S,11S)-2,3,11,12,15,16-hexahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-4-one
PubChem CID: 10341594
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 157.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 814.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,6R,8S,11S)-2,3,11,12,15,16-hexahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-4-one |
| Prediction Hob | 1.0 |
| Xlogp | -2.8 |
| Molecular Formula | C20H28O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZBXITHPYBBXZRG-JGXCXBGPSA-N |
| Fcsp3 | 0.85 |
| Logs | -2.205 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.158 |
| Compound Name | (2R,6R,8S,11S)-2,3,11,12,15,16-hexahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.173 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 412.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6582970000000008 |
| Inchi | InChI=1S/C20H28O9/c1-7-4-9(21)13(23)17(2)8(7)5-10-19-6-28-18(3,14(24)11(22)12(17)19)20(19,27)15(25)16(26)29-10/h4,8-15,21-25,27H,5-6H2,1-3H3/t8-,9-,10+,11?,12?,13?,14?,15?,17?,18?,19?,20+/m0/s1 |
| Smiles | CC1=C[C@@H](C(C2([C@H]1C[C@@H]3C45C2C(C(C([C@@]4(C(C(=O)O3)O)O)(OC5)C)O)O)C)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brucea Javanica (Plant) Rel Props:Source_db:cmaup_ingredients