Trigohownin H, (rel)-
PubChem CID: 53354814
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| Compound Synonyms | Trigohownin H, (rel)-, CHEBI:67749, Q27136224 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 218.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | MCELGDBIZYAJFT-GUDQYKIVSA-N |
| Fcsp3 | 0.5238095238095238 |
| Rotatable Bond Count | 15.0 |
| Heavy Atom Count | 57.0 |
| Compound Name | Trigohownin H, (rel)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 794.315 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 794.315 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1600.0 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 794.8 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(2S,3S,3aR,4S,5R,6S,6aS,7R,8S,9S,10R,10aR,10bS)-3,4,6,8-tetraacetyloxy-5-benzoyloxy-3a,9,10a-trihydroxy-2,5,10-trimethyl-8-prop-1-en-2-yl-1,2,3,4,6,6a,7,9,10,10b-decahydrobenzo[e]azulen-7-yl] benzoate |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -6.510540873684213 |
| Inchi | InChI=1S/C42H50O15/c1-21(2)42(56-27(8)46)32(47)23(4)40(50)30-20-22(3)33(52-24(5)43)41(30,51)38(54-26(7)45)39(9,57-37(49)29-18-14-11-15-19-29)34(53-25(6)44)31(40)35(42)55-36(48)28-16-12-10-13-17-28/h10-19,22-23,30-35,38,47,50-51H,1,20H2,2-9H3/t22-,23+,30-,31-,32-,33-,34-,35+,38+,39+,40-,41+,42-/m0/s1 |
| Smiles | C[C@H]1C[C@H]2[C@]3([C@@H]([C@@H]([C@]([C@@H]([C@@H]3[C@@H]([C@@]([C@H]([C@@]2([C@H]1OC(=O)C)O)OC(=O)C)(C)OC(=O)C4=CC=CC=C4)OC(=O)C)OC(=O)C5=CC=CC=C5)(C(=C)C)OC(=O)C)O)C)O |
| Xlogp | 4.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C42H50O15 |
- 1. Outgoing r'ship
FOUND_INto/from Trigonostemon Howii (Plant) Rel Props:Source_db:cmaup_ingredients