Trigohownin B, (rel)-
PubChem CID: 53356318
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| Compound Synonyms | Trigohownin B, (rel)-, CHEBI:67743, Q27136218 |
|---|---|
| Topological Polar Surface Area | 173.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1R,2S,4S,5S,6R,7R,8R,9S,10S,11R,15S,16R,18S)-5,7,9-triacetyloxy-8,18-dihydroxy-4,8,16-trimethyl-13-phenyl-18-prop-1-en-2-yl-12,14,17-trioxapentacyclo[11.3.1.111,15.01,10.02,6]octadecan-6-yl] benzoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Is Pains | False |
| Molecular Formula | C40H46O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BLUSOKYDJJUZIT-BJKYFUTKSA-N |
| Fcsp3 | 0.55 |
| Rotatable Bond Count | 11.0 |
| Compound Name | Trigohownin B, (rel)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 734.294 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 734.294 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 734.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.344676169811322 |
| Inchi | InChI=1S/C40H46O13/c1-20(2)37(46)31-22(4)38-28-19-21(3)30(47-23(5)41)39(28,52-34(44)26-15-11-9-12-16-26)35(49-25(7)43)36(8,45)32(48-24(6)42)29(38)33(37)51-40(50-31,53-38)27-17-13-10-14-18-27/h9-18,21-22,28-33,35,45-46H,1,19H2,2-8H3/t21-,22+,28-,29-,30-,31-,32-,33+,35+,36+,37-,38-,39+,40?/m0/s1 |
| Smiles | C[C@H]1C[C@H]2[C@@]34[C@@H]([C@H]5[C@]([C@@H]([C@@H]3[C@@H]([C@@]([C@H]([C@@]2([C@H]1OC(=O)C)OC(=O)C6=CC=CC=C6)OC(=O)C)(C)O)OC(=O)C)OC(O5)(O4)C7=CC=CC=C7)(C(=C)C)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trigonostemon Howii (Plant) Rel Props:Source_db:cmaup_ingredients