1,3-bis[(5R,6S,7R,8aS)-6-hydroxy-7-methyl-6-phenyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-5-yl]propan-2-one
PubChem CID: 127031614
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| Compound Synonyms | CHEMBL3785884 |
|---|---|
| Topological Polar Surface Area | 64.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 772.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 1,3-bis[(5R,6S,7R,8aS)-6-hydroxy-7-methyl-6-phenyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-5-yl]propan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C33H44N2O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JPVGVKCBHJUCQQ-MACGHIFPSA-N |
| Fcsp3 | 0.6060606060606061 |
| Logs | -4.276 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.081 |
| Compound Name | 1,3-bis[(5R,6S,7R,8aS)-6-hydroxy-7-methyl-6-phenyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-5-yl]propan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.335 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 516.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.602985410526317 |
| Inchi | InChI=1S/C33H44N2O3/c1-23-19-27-15-9-17-34(27)30(32(23,37)25-11-5-3-6-12-25)21-29(36)22-31-33(38,26-13-7-4-8-14-26)24(2)20-28-16-10-18-35(28)31/h3-8,11-14,23-24,27-28,30-31,37-38H,9-10,15-22H2,1-2H3/t23-,24-,27+,28+,30-,31-,32+,33+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2CCCN2[C@@H]([C@]1(C3=CC=CC=C3)O)CC(=O)C[C@@H]4[C@]([C@@H](C[C@H]5N4CCC5)C)(C6=CC=CC=C6)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dendrobium Crepidatum (Plant) Rel Props:Source_db:cmaup_ingredients