methyl (1R,4aR,5R,7S,8R,10aS)-5,8-diacetyloxy-7-(3-methoxy-3-oxoprop-1-en-2-yl)-1,4a-dimethyl-2-oxo-4,5,6,7,8,9,10,10a-octahydro-3H-phenanthrene-1-carboxylate
PubChem CID: 162901483
Connections displayed (default: 10).
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| Topological Polar Surface Area | 122.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (1R,4aR,5R,7S,8R,10aS)-5,8-diacetyloxy-7-(3-methoxy-3-oxoprop-1-en-2-yl)-1,4a-dimethyl-2-oxo-4,5,6,7,8,9,10,10a-octahydro-3H-phenanthrene-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C26H34O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OTERBTMTWQHNQT-ZBQYABTOSA-N |
| Fcsp3 | 0.6538461538461539 |
| Logs | -4.296 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.577 |
| Compound Name | methyl (1R,4aR,5R,7S,8R,10aS)-5,8-diacetyloxy-7-(3-methoxy-3-oxoprop-1-en-2-yl)-1,4a-dimethyl-2-oxo-4,5,6,7,8,9,10,10a-octahydro-3H-phenanthrene-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 490.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.566303800000001 |
| Inchi | InChI=1S/C26H34O9/c1-13(23(30)32-6)17-12-18(34-14(2)27)21-16(22(17)35-15(3)28)8-9-19-25(21,4)11-10-20(29)26(19,5)24(31)33-7/h17-19,22H,1,8-12H2,2-7H3/t17-,18+,19-,22-,25+,26+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@H]([C@H](C2=C1[C@@]3(CCC(=O)[C@]([C@H]3CC2)(C)C(=O)OC)C)OC(=O)C)C(=C)C(=O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Aurea (Plant) Rel Props:Source_db:cmaup_ingredients