Trigohownin D
PubChem CID: 53262784
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| Compound Synonyms | Trigohownin D, CHEBI:67745, ((1R,2S,4S,5S,6R,7R,8R,9S,10S,11R,15S,16S,17R)-5,7,9,16-tetraacetyloxy-8-hydroxy-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-6-yl) benzoate, [(1R,2S,4S,5S,6R,7R,8R,9S,10S,11R,15S,16S,17R)-5,7,9,16-tetraacetyloxy-8-hydroxy-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-6-yl] benzoate, CHEMBL1784744, Q27136220 |
|---|---|
| Topological Polar Surface Area | 179.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1630.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1R,2S,4S,5S,6R,7R,8R,9S,10S,11R,15S,16S,17R)-5,7,9,16-tetraacetyloxy-8-hydroxy-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-6-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C42H48O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SXKWHGICTJDZFH-ZZWHEEIISA-N |
| Fcsp3 | 0.5476190476190477 |
| Logs | -4.253 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.219 |
| Compound Name | Trigohownin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 776.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 776.304 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 776.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.829729828571428 |
| Inchi | InChI=1S/C42H48O14/c1-21(2)39-33(50-25(6)44)23(4)40-30-20-22(3)32(49-24(5)43)41(30,54-36(47)28-16-12-10-13-17-28)37(52-27(8)46)38(9,48)34(51-26(7)45)31(40)35(39)53-42(55-39,56-40)29-18-14-11-15-19-29/h10-19,22-23,30-35,37,48H,1,20H2,2-9H3/t22-,23+,30-,31-,32-,33-,34-,35+,37+,38+,39-,40-,41+,42?/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)OC(=O)C6=CC=CC=C6)OC(=O)C)(C)O)OC(=O)C)OC(O4)(O5)C7=CC=CC=C7)C(=C)C)OC(=O)C)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