[(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] furan-3-carboxylate
PubChem CID: 122187916
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3609890 |
|---|---|
| Topological Polar Surface Area | 191.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| 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] furan-3-carboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Is Pains | False |
| Molecular Formula | C35H48O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OLQLRZCGARQLNW-YWBWTKAGSA-N |
| Fcsp3 | 0.7142857142857143 |
| 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] furan-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 692.304 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 692.304 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 692.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.918591204081635 |
| Inchi | InChI=1S/C35H48O14/c1-11-18(4)23(39)14-34-27(45-20(6)37)24(44-19(5)36)15-33(10,42)35(34)28(46-21(7)38)25(32(8,9)49-35)26(47-30(40)17(2)3)29(34)48-31(41)22-12-13-43-16-22/h12-13,16-18,24-29,42H,11,14-15H2,1-10H3/t18?,24-,25+,26+,27-,28+,29-,33-,34-,35-/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=COC=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