Orbiculin I
PubChem CID: 70697898
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| Compound Synonyms | ORBICULIN I, CHEBI:66830, 1beta-acetoxy-2beta,6alpha,9alpha-tri(3-furoyloxy)-dihydro-beta-agarofuran, (3R,5S,5aR,6R,7S,9R,9aS,10R)-6-(acetyloxy)-2,2,5a,9-tetramethyloctahydro-2H-3,9a-methano-1-benzoxepine-5,7,10-triyl trifuran-3-carboxylate, ((1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-7,12-bis(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-7,12-bis(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] furan-3-carboxylate, Q27135464, 1b-Acetoxy-2b,6a,9a-tri(3-furoyloxy)-dihydro-b-agarofuran |
|---|---|
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-7,12-bis(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 | 4.3 |
| Molecular Formula | C32H34O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TUOQDKWZMVPMKF-FWBAFIGCSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.87 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.386 |
| Compound Name | Orbiculin I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 610.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 610.205 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 610.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.8736671272727285 |
| Inchi | InChI=1S/C32H34O12/c1-17-12-23(41-27(34)19-6-9-37-14-19)26(40-18(2)33)31(5)24(42-28(35)20-7-10-38-15-20)13-22-25(32(17,31)44-30(22,3)4)43-29(36)21-8-11-39-16-21/h6-11,14-17,22-26H,12-13H2,1-5H3/t17-,22-,23+,24+,25-,26+,31-,32-/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=COC=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