[(1S,2R,4R,5R,6S,7R,8S,9R,12R)-4,5,8,12-tetraacetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
PubChem CID: 132526808
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| Compound Synonyms | CHEMBL4097492, BDBM50567566 |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2R,4R,5R,6S,7R,8S,9R,12R)-4,5,8,12-tetraacetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C30H38O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AGDIWSDYRLWGIC-OODQMOGOSA-N |
| Fcsp3 | 0.6333333333333333 |
| Logs | -4.417 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.568 |
| Compound Name | [(1S,2R,4R,5R,6S,7R,8S,9R,12R)-4,5,8,12-tetraacetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 574.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 574.241 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 574.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.926955282926831 |
| Inchi | InChI=1S/C30H38O11/c1-15-14-21(36-16(2)31)24(38-18(4)33)29(8)26(40-27(35)20-12-10-9-11-13-20)23(37-17(3)32)22-25(39-19(5)34)30(15,29)41-28(22,6)7/h9-13,15,21-26H,14H2,1-8H3/t15-,21-,22-,23+,24+,25-,26+,29+,30-/m1/s1 |
| Smiles | C[C@@H]1C[C@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H]([C@@H]([C@@H]2OC(=O)C4=CC=CC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C)C)OC(=O)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Monospermus (Plant) Rel Props:Source_db:cmaup_ingredients