[(1S,2S,4S,5R,6S,7R,8R,9R,12R)-4,5,12-triacetyloxy-2-hydroxy-2,10,10-trimethyl-6-(3-methyl-2-oxopentyl)-8-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
PubChem CID: 122187917
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| Compound Synonyms | CHEMBL3609892 |
|---|---|
| Topological Polar Surface Area | 178.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,4S,5R,6S,7R,8R,9R,12R)-4,5,12-triacetyloxy-2-hydroxy-2,10,10-trimethyl-6-(3-methyl-2-oxopentyl)-8-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Is Pains | False |
| Molecular Formula | C37H50O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CRKZCXFGTREICY-JKRHYGAHSA-N |
| Fcsp3 | 0.6756756756756757 |
| Rotatable Bond Count | 16.0 |
| Compound Name | [(1S,2S,4S,5R,6S,7R,8R,9R,12R)-4,5,12-triacetyloxy-2-hydroxy-2,10,10-trimethyl-6-(3-methyl-2-oxopentyl)-8-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 702.325 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 702.325 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 702.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.580022800000002 |
| Inchi | InChI=1S/C37H50O13/c1-11-20(4)25(41)17-36-29(46-22(6)39)26(45-21(5)38)18-35(10,44)37(36)30(47-23(7)40)27(34(8,9)50-37)28(48-32(42)19(2)3)31(36)49-33(43)24-15-13-12-14-16-24/h12-16,19-20,26-31,44H,11,17-18H2,1-10H3/t20?,26-,27+,28+,29-,30+,31-,35-,36-,37-/m0/s1 |
| Smiles | CCC(C)C(=O)C[C@@]12[C@H]([C@H](C[C@]([C@@]13[C@@H]([C@@H]([C@H]([C@@H]2OC(=O)C4=CC=CC=C4)OC(=O)C(C)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