2-beta-benzoyloxy Ejpa-2
PubChem CID: 10461751
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| Compound Synonyms | 2-beta-benzoyloxy Ejpa-2, CHEMBL412737, CHEBI:66833, BDBM50221873, Q27135467, 1beta-6alpha-15-triacetoxy--2beta,9alpha-dibenzoyloxydihydrobeta-agarofuran, (1S,2R,4S,5R,6R,7S,9R,12R)-5,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-(benzoyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl benzoate, [(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Target Id | NPT668 |
| Xlogp | 4.8 |
| Molecular Formula | C35H40O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NDGSLRUFUIEVLM-HDWLWNEUSA-N |
| Fcsp3 | 0.5142857142857142 |
| Logs | -4.547 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.953 |
| Compound Name | 2-beta-benzoyloxy Ejpa-2 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 636.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 636.257 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 636.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.1528462782608715 |
| Inchi | InChI=1S/C35H40O11/c1-20-17-27(44-31(39)24-13-9-7-10-14-24)30(43-23(4)38)34(19-41-21(2)36)28(45-32(40)25-15-11-8-12-16-25)18-26-29(42-22(3)37)35(20,34)46-33(26,5)6/h7-16,20,26-30H,17-19H2,1-6H3/t20-,26-,27+,28+,29-,30+,34-,35-/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)C)COC(=O)C)OC(=O)C)OC(=O)C5=CC=CC=C5 |
| 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 - 2. Outgoing r'ship
FOUND_INto/from Euonymus Maackii (Plant) Rel Props:Source_db:cmaup_ingredients