[(1S,2R,3R,4S,5R,7S,8R,9S,10R,13R,15R)-2-acetyloxy-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.03,8.011,15]hexadec-11-en-7-yl] benzoate
PubChem CID: 44584369
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL510032 |
|---|---|
| Topological Polar Surface Area | 139.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,2R,3R,4S,5R,7S,8R,9S,10R,13R,15R)-2-acetyloxy-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.03,8.011,15]hexadec-11-en-7-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C36H42O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PONWNFBYSMNLAS-GBCPFXQBSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -4.751 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.252 |
| Compound Name | [(1S,2R,3R,4S,5R,7S,8R,9S,10R,13R,15R)-2-acetyloxy-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.03,8.011,15]hexadec-11-en-7-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 634.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 634.278 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 634.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.692532921739133 |
| Inchi | InChI=1S/C36H42O10/c1-19-23(22-12-13-43-17-22)14-24-29(19)36(5)25(15-28(40)42-6)35(4)27(46-33(41)21-10-8-7-9-11-21)16-26(39)34(3,18-37)31(35)30(32(36)45-24)44-20(2)38/h7-13,17-18,23-27,30-32,39H,14-16H2,1-6H3/t23-,24-,25+,26-,27+,30-,31+,32-,34-,35+,36-/m1/s1 |
| Smiles | CC1=C2[C@@H](C[C@H]1C3=COC=C3)O[C@H]4[C@@]2([C@H]([C@]5([C@H](C[C@H]([C@@]([C@@H]5[C@H]4OC(=O)C)(C)C=O)O)OC(=O)C6=CC=CC=C6)C)CC(=O)OC)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients