[(1S,2S,4S,5R,6S,7R,8R,9R,12R)-4,5,8,12-tetraacetyloxy-2-hydroxy-2,10,10-trimethyl-6-(2-methylpropanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate
PubChem CID: 102047887
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| Compound Synonyms | CHEMBL3608651 |
|---|---|
| Topological Polar Surface Area | 200.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,4S,5R,6S,7R,8R,9R,12R)-4,5,8,12-tetraacetyloxy-2-hydroxy-2,10,10-trimethyl-6-(2-methylpropanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Is Pains | False |
| Molecular Formula | C32H42O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JJONTKOSVMSWDE-NGBACCPXSA-N |
| Fcsp3 | 0.6875 |
| Rotatable Bond Count | 15.0 |
| Compound Name | [(1S,2S,4S,5R,6S,7R,8R,9R,12R)-4,5,8,12-tetraacetyloxy-2-hydroxy-2,10,10-trimethyl-6-(2-methylpropanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 666.252 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 666.252 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 666.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.095296004255321 |
| Inchi | InChI=1S/C32H42O15/c1-15(2)27(37)41-14-31-24(44-18(5)35)21(42-16(3)33)12-30(9,39)32(31)25(45-19(6)36)22(29(7,8)47-32)23(43-17(4)34)26(31)46-28(38)20-10-11-40-13-20/h10-11,13,15,21-26,39H,12,14H2,1-9H3/t21-,22+,23+,24-,25+,26-,30-,31-,32-/m0/s1 |
| Smiles | CC(C)C(=O)OC[C@@]12[C@H]([C@H](C[C@]([C@@]13[C@@H]([C@@H]([C@H]([C@@H]2OC(=O)C4=COC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C)OC(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Angulatus (Plant) Rel Props:Source_db:cmaup_ingredients