[(1S,2S,4S,5R,6S,7R,8R,9R,12R)-4,5,8,12-tetraacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate
PubChem CID: 122187918
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| Compound Synonyms | CHEMBL3609893 |
|---|---|
| Topological Polar Surface Area | 200.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| 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-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Is Pains | False |
| Molecular Formula | C30H38O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VLHYNLDOBVQQKJ-DPRSZEDQSA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 14.0 |
| Compound Name | [(1S,2S,4S,5R,6S,7R,8R,9R,12R)-4,5,8,12-tetraacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 638.221 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 638.221 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 638.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3293600222222244 |
| Inchi | InChI=1S/C30H38O15/c1-14(31)39-13-29-23(42-17(4)34)20(40-15(2)32)11-28(8,37)30(29)24(43-18(5)35)21(27(6,7)45-30)22(41-16(3)33)25(29)44-26(36)19-9-10-38-12-19/h9-10,12,20-25,37H,11,13H2,1-8H3/t20-,21+,22+,23-,24+,25-,28-,29-,30-/m0/s1 |
| Smiles | CC(=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