[(1R,2S,5R,7S,8S,9R,12R,13R,15S,16R)-13-acetyloxy-15-hydroxy-1,5,7,12-tetramethyl-5-[(1S)-1-[(3S)-5-oxooxolan-3-yl]ethyl]-10-oxatetracyclo[7.6.1.02,7.012,16]hexadecan-8-yl] 2-methylbutanoate
PubChem CID: 54580355
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| Compound Synonyms | CHEMBL1774405 |
|---|---|
| Topological Polar Surface Area | 108.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,2S,5R,7S,8S,9R,12R,13R,15S,16R)-13-acetyloxy-15-hydroxy-1,5,7,12-tetramethyl-5-[(1S)-1-[(3S)-5-oxooxolan-3-yl]ethyl]-10-oxatetracyclo[7.6.1.02,7.012,16]hexadecan-8-yl] 2-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C32H50O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MROCGOLKYILTRS-AYYQWHTISA-N |
| Fcsp3 | 0.90625 |
| Logs | -4.728 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.063 |
| Compound Name | [(1R,2S,5R,7S,8S,9R,12R,13R,15S,16R)-13-acetyloxy-15-hydroxy-1,5,7,12-tetramethyl-5-[(1S)-1-[(3S)-5-oxooxolan-3-yl]ethyl]-10-oxatetracyclo[7.6.1.02,7.012,16]hexadecan-8-yl] 2-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 562.351 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 562.351 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 562.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.266012800000002 |
| Inchi | InChI=1S/C32H50O8/c1-9-17(2)28(36)40-27-25-26-31(7,16-38-25)23(39-19(4)33)13-22(34)32(26,8)21-10-11-29(5,15-30(21,27)6)18(3)20-12-24(35)37-14-20/h17-18,20-23,25-27,34H,9-16H2,1-8H3/t17?,18-,20+,21-,22-,23+,25+,26-,27+,29+,30-,31+,32-/m0/s1 |
| Smiles | CCC(C)C(=O)O[C@@H]1[C@H]2[C@H]3[C@](CO2)([C@@H](C[C@@H]([C@@]3([C@@H]4[C@@]1(C[C@](CC4)(C)[C@@H](C)[C@@H]5CC(=O)OC5)C)C)O)OC(=O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Source_db:cmaup_ingredients