Trigohownin E, (rel)-
PubChem CID: 53356413
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| Compound Synonyms | Trigohownin E, (rel)-, CHEBI:67746, Q27136221 |
|---|---|
| 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,2R,4S,5S,6R,7R,8R,9S,10S,11R,15S,16S,17R)-5,9-diacetyloxy-7-benzoyloxy-6,8-dihydroxy-4,8,13,17-tetramethyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-16-yl] benzoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Is Pains | False |
| Molecular Formula | C40H46O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YRHRFRAGMYDVMA-MQTLPGEGSA-N |
| Fcsp3 | 0.55 |
| Rotatable Bond Count | 11.0 |
| Compound Name | Trigohownin E, (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 | -6.6974761698113205 |
| Inchi | InChI=1S/C40H46O13/c1-20(2)39-30(49-33(43)25-15-11-9-12-16-25)22(4)40-27-19-21(3)29(47-23(5)41)38(27,46)35(50-34(44)26-17-13-10-14-18-26)36(7,45)31(48-24(6)42)28(40)32(39)51-37(8,52-39)53-40/h9-18,21-22,27-32,35,45-46H,1,19H2,2-8H3/t21-,22+,27+,28-,29-,30-,31-,32+,35+,36+,37?,38+,39-,40-/m0/s1 |
| Smiles | C[C@H]1C[C@H]2[C@@]34[C@@H]([C@@H]([C@]5([C@@H]([C@@H]3[C@@H]([C@@]([C@H]([C@@]2([C@H]1OC(=O)C)O)OC(=O)C6=CC=CC=C6)(C)O)OC(=O)C)OC(O4)(O5)C)C(=C)C)OC(=O)C7=CC=CC=C7)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trigonostemon Howii (Plant) Rel Props:Source_db:cmaup_ingredients