Orbiculin F
PubChem CID: 21581041
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| Compound Synonyms | ORBICULIN F, CHEBI:66827, 1beta-acetoxy-9alpha-benzoyloxy-2beta,6alpha-di(3-furoyloxy)-dihydro-beta-agarofuran, (1S,2R,4S,5R,6R,7S,9R,12R)-5-acetoxy-7-(benzoyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0(1,6)]dodecane-4,12-diyl di(3-furoate), (3R,5S,5aR,6R,7S,9R,9aS,10R)-6-(acetyloxy)-5-(benzoyloxy)-2,2,5a,9-tetramethyloctahydro-2H-3,9a-methano-1-benzoxepine-7,10-diyl difuran-3-carboxylate, [(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-7-benzoyloxy-12-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] furan-3-carboxylate, ((1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-7-benzoyloxy-12-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo(7.2.1.01,6)dodecan-4-yl) furan-3-carboxylate, (1S,2R,4S,5R,6R,7S,9R,12R)-5-Acetoxy-7-(benzoyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo(7.2.1.0(1,6))dodecane-4,12-diyl di(3-furoate), Q27135460, 227450-70-6 |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-7-benzoyloxy-12-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] furan-3-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 5.3 |
| Molecular Formula | C34H36O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BRLFNCXCWAFVFC-DYQOWCLGSA-N |
| Fcsp3 | 0.4705882352941176 |
| Logs | -4.094 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.892 |
| Compound Name | Orbiculin F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 620.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 620.226 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 620.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.532647311111113 |
| Inchi | InChI=1S/C34H36O11/c1-19-15-25(42-30(37)22-11-13-39-17-22)28(41-20(2)35)33(5)26(43-29(36)21-9-7-6-8-10-21)16-24-27(34(19,33)45-32(24,3)4)44-31(38)23-12-14-40-18-23/h6-14,17-19,24-28H,15-16H2,1-5H3/t19-,24-,25+,26+,27-,28+,33-,34-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C5=COC=C5)C)OC(=O)C)OC(=O)C6=COC=C6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Orbiculatus (Plant) Rel Props:Source_db:cmaup_ingredients