[(1R,2R,4S,5S,6R,7S,8R,9S,10S,11R,15S,16R,18S)-5,7,9,18-tetraacetyloxy-6-hydroxy-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
PubChem CID: 46872706
Connections displayed (default: 10).
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| Compound Synonyms | Trigoxyphin E, CHEBI:67752, Q27136227 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 179.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | BTNJSRCXHFOKQC-JJOSKYTHSA-N |
| Fcsp3 | 0.5476190476190477 |
| Rotatable Bond Count | 13.0 |
| Heavy Atom Count | 56.0 |
| Compound Name | [(1R,2R,4S,5S,6R,7S,8R,9S,10S,11R,15S,16R,18S)-5,7,9,18-tetraacetyloxy-6-hydroxy-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 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 776.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 776.304 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1630.0 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 776.8 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1R,2R,4S,5S,6R,7S,8R,9S,10S,11R,15S,16R,18S)-5,7,9,18-tetraacetyloxy-6-hydroxy-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 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -6.829729828571428 |
| Inchi | InChI=1S/C42H48O14/c1-21(2)40(52-27(8)46)33-23(4)41-30-20-22(3)32(49-24(5)43)39(30,48)37(51-26(7)45)38(9,55-36(47)28-16-12-10-13-17-28)34(50-25(6)44)31(41)35(40)54-42(53-33,56-41)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]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)OC(=O)C)OC(O5)(O4)C7=CC=CC=C7)(C(=C)C)OC(=O)C)C |
| Xlogp | 4.6 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C42H48O14 |
- 1. Outgoing r'ship
FOUND_INto/from Trigonostemon Howii (Plant) Rel Props:Source_db:cmaup_ingredients