[(3S,4aR,5S,6R,6aR,10R,10aS,10bR)-5-acetyloxy-4a,6a,7,10b-tetramethyl-2'-oxo-6-(pyridine-3-carbonyloxy)spiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-10-yl] pyridine-3-carboxylate
PubChem CID: 44604898
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| Compound Synonyms | CHEMBL3577083 |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(3S,4aR,5S,6R,6aR,10R,10aS,10bR)-5-acetyloxy-4a,6a,7,10b-tetramethyl-2'-oxo-6-(pyridine-3-carbonyloxy)spiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-10-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C34H38N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HYHZABLEZGMFII-CCZGNDFLSA-N |
| Fcsp3 | 0.5294117647058824 |
| Logs | -3.978 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.698 |
| Compound Name | [(3S,4aR,5S,6R,6aR,10R,10aS,10bR)-5-acetyloxy-4a,6a,7,10b-tetramethyl-2'-oxo-6-(pyridine-3-carbonyloxy)spiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-10-yl] pyridine-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 618.258 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 618.258 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 618.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.5123679333333335 |
| Inchi | InChI=1S/C34H38N2O9/c1-20-10-11-24(43-29(39)22-8-6-14-35-17-22)26-31(3)12-13-34(16-25(38)41-19-34)45-33(31,5)28(42-21(2)37)27(32(20,26)4)44-30(40)23-9-7-15-36-18-23/h6-10,14-15,17-18,24,26-28H,11-13,16,19H2,1-5H3/t24-,26-,27+,28+,31-,32+,33+,34+/m1/s1 |
| Smiles | CC1=CC[C@H]([C@H]2[C@]1([C@H]([C@@H]([C@]3([C@@]2(CC[C@]4(O3)CC(=O)OC4)C)C)OC(=O)C)OC(=O)C5=CN=CC=C5)C)OC(=O)C6=CN=CC=C6 |
| 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;npass_chem_all