Trigoxyphin F
PubChem CID: 46872821
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| Compound Synonyms | Trigoxyphin F, CHEBI:67753, ((1R,2R,4S,5S,6R,7S,8R,9S,10S,11R,15S,16S,17R)-5,7,9-triacetyloxy-6,16-dihydroxy-4,8,17-trimethyl-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo(11.4.1.01,10.02,6.011,15)octadecan-8-yl) benzoate, [(1R,2R,4S,5S,6R,7S,8R,9S,10S,11R,15S,16S,17R)-5,7,9-triacetyloxy-6,16-dihydroxy-4,8,17-trimethyl-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-8-yl] benzoate, CHEMBL1172567, Q27136228 |
|---|---|
| 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,7S,8R,9S,10S,11R,15S,16S,17R)-5,7,9-triacetyloxy-6,16-dihydroxy-4,8,17-trimethyl-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-8-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C40H46O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UAEKMRUKSIVWTE-XNFYJXMLSA-N |
| Fcsp3 | 0.55 |
| Logs | -4.067 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.277 |
| Compound Name | Trigoxyphin F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 734.294 |
| Formal Charge | 0.0 |
| 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)38-30(44)22(4)39-28-19-21(3)31(47-23(5)41)37(28,46)35(49-25(7)43)36(8,51-34(45)26-15-11-9-12-16-26)32(48-24(6)42)29(39)33(38)50-40(52-38,53-39)27-17-13-10-14-18-27/h9-18,21-22,28-33,35,44,46H,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]([C@]5([C@@H]([C@@H]3[C@@H]([C@@]([C@H]([C@@]2([C@H]1OC(=O)C)O)OC(=O)C)(C)OC(=O)C6=CC=CC=C6)OC(=O)C)OC(O4)(O5)C7=CC=CC=C7)C(=C)C)O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trigonostemon Howii (Plant) Rel Props:Source_db:cmaup_ingredients