[(1S,3S,4aR,5S,6R,6aR,10aS,10bS)-6-benzoyloxy-5-hydroxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] benzoate
PubChem CID: 16081675
Connections displayed (default: 10).
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| Topological Polar Surface Area | 108.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,3S,4aR,5S,6R,6aR,10aS,10bS)-6-benzoyloxy-5-hydroxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C34H38O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZAYKMDVKSXAHIM-RJGRQJGLSA-N |
| Fcsp3 | 0.5 |
| Logs | -5.129 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.793 |
| Compound Name | [(1S,3S,4aR,5S,6R,6aR,10aS,10bS)-6-benzoyloxy-5-hydroxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 574.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 574.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 574.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.488082571428573 |
| Inchi | InChI=1S/C34H38O8/c1-21-12-11-17-24-31(21,2)28(41-30(38)23-15-9-6-10-16-23)27(36)33(4)32(24,3)25(18-34(42-33)19-26(35)39-20-34)40-29(37)22-13-7-5-8-14-22/h5-10,12-16,24-25,27-28,36H,11,17-20H2,1-4H3/t24-,25-,27-,28-,31-,32-,33-,34-/m0/s1 |
| Smiles | CC1=CCC[C@H]2[C@]1([C@H]([C@@H]([C@]3([C@@]2([C@H](C[C@]4(O3)CC(=O)OC4)OC(=O)C5=CC=CC=C5)C)C)O)OC(=O)C6=CC=CC=C6)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scutellaria Barbata (Plant) Rel Props:Source_db:cmaup_ingredients