Orbiculin C
PubChem CID: 10529708
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| Compound Synonyms | ORBICULIN C, ((1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-12-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo(7.2.1.01,6)dodecan-7-yl) furan-2-carboxylate, [(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-12-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate, CHEMBL523022 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 910.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-12-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 5.3 |
| Molecular Formula | C29H34O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BQUOVRXMFSONCN-SHTGXHFHSA-N |
| Fcsp3 | 0.5517241379310345 |
| Logs | -4.777 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.628 |
| Compound Name | Orbiculin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 510.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 510.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 510.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.011414600000001 |
| Inchi | InChI=1S/C29H34O8/c1-17-13-14-22(34-18(2)30)28(5)23(35-26(32)21-12-9-15-33-21)16-20-24(29(17,28)37-27(20,3)4)36-25(31)19-10-7-6-8-11-19/h6-12,15,17,20,22-24H,13-14,16H2,1-5H3/t17-,20-,22+,23+,24-,28+,29-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@@H]2OC(=O)C4=CC=CO4)C(O3)(C)C)OC(=O)C5=CC=CC=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