[(2S,4aS,4bR,7S,8S,8aR,10aR)-5'-acetyloxy-1,1,4a,7,7',8a-hexamethylspiro[2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-8,2'-3H-1-benzofuran]-2-yl] acetate
PubChem CID: 162950354
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| Topological Polar Surface Area | 61.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 897.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2S,4aS,4bR,7S,8S,8aR,10aR)-5'-acetyloxy-1,1,4a,7,7',8a-hexamethylspiro[2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-8,2'-3H-1-benzofuran]-2-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 7.5 |
| Molecular Formula | C31H44O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ISRQFIPAMDLIMC-OWWLIROXSA-N |
| Fcsp3 | 0.7419354838709677 |
| Logs | -6.47 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.634 |
| Compound Name | [(2S,4aS,4bR,7S,8S,8aR,10aR)-5'-acetyloxy-1,1,4a,7,7',8a-hexamethylspiro[2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-8,2'-3H-1-benzofuran]-2-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 496.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 496.319 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 496.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.516398933333334 |
| Inchi | InChI=1S/C31H44O5/c1-18-15-23(34-20(3)32)16-22-17-31(36-27(18)22)19(2)9-10-25-29(7)13-12-26(35-21(4)33)28(5,6)24(29)11-14-30(25,31)8/h15-16,19,24-26H,9-14,17H2,1-8H3/t19-,24-,25+,26-,29-,30+,31-/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]2[C@]3(CC[C@@H](C([C@@H]3CC[C@]2([C@]14CC5=C(O4)C(=CC(=C5)OC(=O)C)C)C)(C)C)OC(=O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Turkestanorum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Polygala Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients