Orbiculin D
PubChem CID: 21581040
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| Compound Synonyms | ORBICULIN D, CHEBI:66825, 1beta-acetoxy-6alpha,9alpha-di(3-furoyloxy)-dihydro-beta-agarofuran, (3R,5S,5aS,6S,9R,9aS,10R)-6-(acetyloxy)-2,2,5a,9-tetramethyloctahydro-2H-3,9a-methano-1-benzoxepine-5,10-diyl difuran-3-carboxylate, [(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-12-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate, ((1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-12-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo(7.2.1.01,6)dodecan-7-yl) furan-3-carboxylate, Q27135458, 227450-68-2 |
|---|---|
| Topological Polar Surface Area | 114.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 902.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-12-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C27H32O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PYVZLPAEJQAONU-ZNUYPWKISA-N |
| Fcsp3 | 0.5925925925925926 |
| Logs | -4.062 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.282 |
| Compound Name | Orbiculin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 500.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.134628355555558 |
| Inchi | InChI=1S/C27H32O9/c1-15-6-7-20(33-16(2)28)26(5)21(34-23(29)17-8-10-31-13-17)12-19-22(27(15,26)36-25(19,3)4)35-24(30)18-9-11-32-14-18/h8-11,13-15,19-22H,6-7,12H2,1-5H3/t15-,19-,20+,21+,22-,26+,27-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@@H]2OC(=O)C4=COC=C4)C(O3)(C)C)OC(=O)C5=COC=C5)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