Orbiculin A
PubChem CID: 10627032
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| Compound Synonyms | ORBICULIN A, CHEBI:66824, 1beta,2beta-diacetoxy-6alpha,9alpha-bis(benzoyloxy)dihydro-beta-agarofuran, (1S,2R,4S,5R,6R,7S,9R,12R)-4,5-diacetoxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0(1,6)]dodecane-7,12-diyl dibenzoate, (3R,5S,5aR,6R,7S,9R,9aS,10R)-6,7-bis(acetyloxy)-2,2,5a,9-tetramethyloctahydro-2H-3,9a-methano-1-benzoxepine-5,10-diyl dibenzoate, [(1S,2R,4S,5R,6R,7S,9R,12R)-4,5-diacetyloxy-12-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate, ((1S,2R,4S,5R,6R,7S,9R,12R)-4,5-diacetyloxy-12-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo(7.2.1.01,6)dodecan-7-yl) benzoate, (1S,2R,4S,5R,6R,7S,9R,12R)-4,5-Diacetoxy-2,6,10,10-tetramethyl-11-oxatricyclo(7.2.1.0(1,6))dodecane-7,12-diyl dibenzoate, (1S,2R,4S,5R,6R,7S,9R,12R)-4,5-Diacetoxy-2,6,10,10-tetramethyl-11-oxatricyclo(7.2.1.0(1,6))dodecane-7,12-diyl dibenzoic acid, (1S,2R,4S,5R,6R,7S,9R,12R)-4,5-Diacetoxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0(1,6)]dodecane-7,12-diyl dibenzoic acid, CHEMBL500894, Q27135457, 1b,2b-Diacetoxy-6a,9a-bis(benzoyloxy)dihydro-b-agarofuran, 227450-73-9 |
|---|---|
| Topological Polar Surface Area | 114.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2R,4S,5R,6R,7S,9R,12R)-4,5-diacetyloxy-12-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C33H38O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KYEKMLQQOXNBSD-HJJCBLRASA-N |
| Fcsp3 | 0.5151515151515151 |
| Logs | -4.767 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.736 |
| Compound Name | Orbiculin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 578.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 578.252 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 578.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.418908171428573 |
| Inchi | InChI=1S/C33H38O9/c1-19-17-25(38-20(2)34)28(39-21(3)35)32(6)26(40-29(36)22-13-9-7-10-14-22)18-24-27(33(19,32)42-31(24,4)5)41-30(37)23-15-11-8-12-16-23/h7-16,19,24-28H,17-18H2,1-6H3/t19-,24-,25+,26+,27-,28+,32-,33-/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=CC=CC=C5)C)OC(=O)C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Orbiculatus (Plant) Rel Props:Source_db:cmaup_ingredients