Bruceine F
PubChem CID: 76315043
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| Compound Synonyms | Bruceine F, (1R,2R,3R,6R,8S,11S,12S,13S,14R,15R,16S,17S)-17-ethyl-2,3,11,12,15,16-hexahydroxy-9,13-dimethyl-5,18-dioxapentacyclo(12.5.0.01,6.02,17.08,13)nonadec-9-en-4-one, (1R,2R,3R,6R,8S,11S,12S,13S,14R,15R,16S,17S)-17-ethyl-2,3,11,12,15,16-hexahydroxy-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-4-one, CHEMBL2227687 |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 829.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,2R,3R,6R,8S,11S,12S,13S,14R,15R,16S,17S)-17-ethyl-2,3,11,12,15,16-hexahydroxy-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-4-one |
| Prediction Hob | 1.0 |
| Xlogp | -2.2 |
| Molecular Formula | C21H30O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BGIPVDXBBKWRAU-PCALDACFSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -3.07 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.099 |
| Compound Name | Bruceine F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 426.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0131644000000009 |
| Inchi | InChI=1S/C21H30O9/c1-4-20-15(25)12(23)13-18(3)9(8(2)5-10(22)14(18)24)6-11-19(13,7-29-20)21(20,28)16(26)17(27)30-11/h5,9-16,22-26,28H,4,6-7H2,1-3H3/t9-,10-,11+,12+,13+,14+,15-,16-,18-,19+,20-,21-/m0/s1 |
| Smiles | CC[C@]12[C@H]([C@@H]([C@@H]3[C@@]4([C@@H](C[C@@H]5[C@]3([C@]1([C@H](C(=O)O5)O)O)CO2)C(=C[C@@H]([C@H]4O)O)C)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