1Alpha,6beta-diacetoxy-9beta,15-dibenzoyloxy-beta-dihydroagarofuran
PubChem CID: 11657121
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| Compound Synonyms | 1alpha,6beta-diacetoxy-9beta,15-dibenzoyloxy-beta-dihydroagarofuran, ((1S,2R,5S,6S,7S,9R,12R)-5,12-diacetyloxy-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo(7.2.1.01,6)dodecan-6-yl)methyl benzoate, [(1S,2R,5S,6S,7S,9R,12R)-5,12-diacetyloxy-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate, CHEMBL509964 |
|---|---|
| Topological Polar Surface Area | 114.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2R,5S,6S,7S,9R,12R)-5,12-diacetyloxy-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C33H38O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KVFRGYJDJMIUHN-XYNRRMKTSA-N |
| Fcsp3 | 0.5151515151515151 |
| Logs | -4.516 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.663 |
| Compound Name | 1Alpha,6beta-diacetoxy-9beta,15-dibenzoyloxy-beta-dihydroagarofuran |
| 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 | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.201708171428574 |
| Inchi | InChI=1S/C33H38O9/c1-20-16-17-26(39-21(2)34)32(19-38-29(36)23-12-8-6-9-13-23)27(41-30(37)24-14-10-7-11-15-24)18-25-28(40-22(3)35)33(20,32)42-31(25,4)5/h6-15,20,25-28H,16-19H2,1-5H3/t20-,25-,26+,27+,28-,32+,33-/m1/s1 |
| Smiles | C[C@@H]1CC[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)C)COC(=O)C5=CC=CC=C5)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Microtropis Fokienensis (Plant) Rel Props:Source_db:cmaup_ingredients