Trigohownin I, (rel)-
PubChem CID: 53354920
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| Compound Synonyms | Trigohownin I, (rel)-, CHEBI:67750, Q27136225 |
|---|---|
| Topological Polar Surface Area | 212.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1480.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(2S,3S,3aR,4R,5R,6S,6aS,7R,8S,9S,10R,10aR,10bS)-3,6,7-triacetyloxy-8-benzoyloxy-3a,5,9,10a-tetrahydroxy-2,5,10-trimethyl-8-prop-1-en-2-yl-1,2,3,4,6,6a,7,9,10,10b-decahydrobenzo[e]azulen-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C40H48O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VDMDRDCTAJFLHV-RYGFXTHDSA-N |
| Fcsp3 | 0.525 |
| Logs | -3.798 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.759 |
| Compound Name | Trigohownin I, (rel)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 752.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 752.304 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 752.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.025166444444447 |
| Inchi | InChI=1S/C40H48O14/c1-20(2)40(54-35(46)27-17-13-10-14-18-27)30(44)22(4)38(48)28-19-21(3)31(50-23(5)41)39(28,49)36(53-34(45)26-15-11-9-12-16-26)37(8,47)32(51-24(6)42)29(38)33(40)52-25(7)43/h9-18,21-22,28-33,36,44,47-49H,1,19H2,2-8H3/t21-,22+,28-,29-,30-,31-,32-,33+,36+,37+,38-,39+,40-/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)C4=CC=CC=C4)(C)O)OC(=O)C)OC(=O)C)(C(=C)C)OC(=O)C5=CC=CC=C5)O)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trigonostemon Howii (Plant) Rel Props:Source_db:cmaup_ingredients