methyl (1aS,1bS,3aR,4R,7aS,9aS)-1b-hydroxy-4,7a-dimethyl-9-oxo-9a-propan-2-yl-2,3,3a,5,6,7-hexahydro-1aH-phenanthro[1,2-b]oxirene-4-carboxylate
PubChem CID: 333793
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| Compound Synonyms | NSC337783, CHEMBL4296866, CHEBI:230923, NSC-337783, methyl (1aS,1bS,3aR,4R,7aS,9aS)-1b-hydroxy-4,7a-dimethyl-9-oxo-9a-propan-2-yl-2,3,3a,5,6,7-hexahydro-1aH-phenanthro[1,2-b]oxirene-4-carboxylate, methyl (1aS,1bS,3aR,4R,7aS,9aS)-1b-hydroxy-9a-isopropyl-4,7a-dimethyl-9-oxo-2,3,3a,5,6,7-hexahydro-1aH-phenanthro[1,2-b]oxirene-4-carboxylate, Phenanthro[1,2-b]oxirene-4-carboxylic acid, 1a,1b,2,3,3a,4,5,6,7,7a,9,9a-dodecahydro-1b-hydroxy-4,7a-dimethyl-9a-(1-methylethyl)-9-oxo-, methyl ester, (1aS,1bS,3aR,4R,7aS,9aS)- |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 76.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | ABKTWBMMVOBXFC-USNCVGSQSA-N |
| Fcsp3 | 0.8095238095238095 |
| Rotatable Bond Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Compound Name | methyl (1aS,1bS,3aR,4R,7aS,9aS)-1b-hydroxy-4,7a-dimethyl-9-oxo-9a-propan-2-yl-2,3,3a,5,6,7-hexahydro-1aH-phenanthro[1,2-b]oxirene-4-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.209 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 711.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 362.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (1aS,1bS,3aR,4R,7aS,9aS)-1b-hydroxy-4,7a-dimethyl-9-oxo-9a-propan-2-yl-2,3,3a,5,6,7-hexahydro-1aH-phenanthro[1,2-b]oxirene-4-carboxylate |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -3.4957892000000004 |
| Inchi | InChI=1S/C21H30O5/c1-12(2)21-15(22)11-14-18(3)8-6-9-19(4,17(23)25-5)13(18)7-10-20(14,24)16(21)26-21/h11-13,16,24H,6-10H2,1-5H3/t13-,16+,18+,19-,20+,21-/m1/s1 |
| Smiles | CC(C)[C@@]12[C@@H](O1)[C@@]3(CC[C@@H]4[C@@](C3=CC2=O)(CCC[C@@]4(C)C(=O)OC)C)O |
| Xlogp | 2.6 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C21H30O5 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients