(1R,2R,3R,6R,8R,12S,13S,14R,15R,16S,17R)-2,3,10,12,15,16-hexahydroxy-17-(hydroxymethyl)-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione
PubChem CID: 44445358
Connections displayed (default: 10).
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| Topological Polar Surface Area | 194.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 917.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2R,3R,6R,8R,12S,13S,14R,15R,16S,17R)-2,3,10,12,15,16-hexahydroxy-17-(hydroxymethyl)-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione |
| Prediction Hob | 0.0 |
| Xlogp | -3.1 |
| Molecular Formula | C20H26O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DEPDXTXSBNMISF-MEZZIEKYSA-N |
| Fcsp3 | 0.8 |
| Logs | -2.696 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.842 |
| Compound Name | (1R,2R,3R,6R,8R,12S,13S,14R,15R,16S,17R)-2,3,10,12,15,16-hexahydroxy-17-(hydroxymethyl)-9,13-dimethyl-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 | 442.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.148 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 442.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.5828854000000001 |
| Inchi | InChI=1S/C20H26O11/c1-6-7-3-8-18-5-30-19(4-21,20(18,29)15(27)16(28)31-8)14(26)11(24)12(18)17(7,2)13(25)10(23)9(6)22/h7-8,11-15,21-22,24-27,29H,3-5H2,1-2H3/t7-,8+,11+,12+,13+,14-,15-,17-,18+,19+,20-/m0/s1 |
| Smiles | CC1=C(C(=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)(OC5)CO)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