2alpha-Acetoxy-1alpha-hydroxy-6beta,9beta,15-tribenzoyloxy-beta-dihydroagarofuran
PubChem CID: 16109790
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| Compound Synonyms | CHEBI:65775, 2alpha-acetoxy-1alpha-hydroxy-6beta,9beta,15-tribenzoyloxy-beta-dihydroagarofuran, (3R,5S,5aS,6R,7S,9R,9aS,10R)-7-(acetyloxy)-5a-[(benzoyloxy)methyl]-6-hydroxy-2,2,9-trimethyloctahydro-2H-3,9a-methano-1-benzoxepine-5,10-diyl dibenzoate, [(1S,2R,4S,5R,6S,7S,9R,12R)-4-acetyloxy-7,12-dibenzoyloxy-5-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate, ((1S,2R,4S,5R,6S,7S,9R,12R)-4-acetyloxy-7,12-dibenzoyloxy-5-hydroxy-2,10,10-trimethyl-11-oxatricyclo(7.2.1.01,6)dodecan-6-yl)methyl benzoate, (3R,5S,5aS,6R,7S,9R,9aS,10R)-7-(acetyloxy)-5a-((benzoyloxy)methyl)-6-hydroxy-2,2,9-trimethyloctahydro-2H-3,9a-methano-1-benzoxepine-5,10-diyl dibenzoate, CHEMBL387146, Q27134262 |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2R,4S,5R,6S,7S,9R,12R)-4-acetyloxy-7,12-dibenzoyloxy-5-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C38H40O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZKSJYLLIQBNONM-MYQHGJAJSA-N |
| Fcsp3 | 0.4210526315789473 |
| Logs | -4.304 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.862 |
| Compound Name | 2alpha-Acetoxy-1alpha-hydroxy-6beta,9beta,15-tribenzoyloxy-beta-dihydroagarofuran |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 656.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 656.262 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 656.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.114213600000003 |
| Inchi | InChI=1S/C38H40O10/c1-23-20-29(45-24(2)39)31(40)37(22-44-33(41)25-14-8-5-9-15-25)30(46-34(42)26-16-10-6-11-17-26)21-28-32(38(23,37)48-36(28,3)4)47-35(43)27-18-12-7-13-19-27/h5-19,23,28-32,40H,20-22H2,1-4H3/t23-,28-,29+,30+,31+,32-,37-,38-/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)COC(=O)C6=CC=CC=C6)O)OC(=O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Microtropis Fokienensis (Plant) Rel Props:Source_db:cmaup_ingredients