Trigohownin C, (rel)-
PubChem CID: 53356412
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| Compound Synonyms | Trigohownin C, (rel)-, CHEBI:67744, Q27136219 |
|---|---|
| Topological Polar Surface Area | 167.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1410.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1R,2R,4S,5S,6R,7S,8R,9S,10S,11R,15S,16R,18S)-5,7-diacetyloxy-6,9,18-trihydroxy-4,8,16-trimethyl-13-phenyl-18-prop-1-en-2-yl-12,14,17-trioxapentacyclo[11.3.1.111,15.01,10.02,6]octadecan-8-yl] benzoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Is Pains | False |
| Molecular Formula | C38H44O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DBZRNVHEUFWTLZ-SPQNPJFSSA-N |
| Fcsp3 | 0.5526315789473685 |
| Rotatable Bond Count | 9.0 |
| Compound Name | Trigohownin C, (rel)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 692.283 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 692.283 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 692.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.866999600000001 |
| Inchi | InChI=1S/C38H44O12/c1-19(2)35(43)30-21(4)37-26-18-20(3)29(45-22(5)39)36(26,44)33(46-23(6)40)34(7,49-32(42)24-14-10-8-11-15-24)28(41)27(37)31(35)48-38(47-30,50-37)25-16-12-9-13-17-25/h8-17,20-21,26-31,33,41,43-44H,1,18H2,2-7H3/t20-,21+,26+,27-,28-,29-,30-,31+,33+,34+,35-,36+,37-,38?/m0/s1 |
| Smiles | C[C@H]1C[C@H]2[C@@]34[C@@H]([C@H]5[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)C6=CC=CC=C6)O)OC(O5)(O4)C7=CC=CC=C7)(C(=C)C)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trigonostemon Howii (Plant) Rel Props:Source_db:cmaup_ingredients