(1S,2S,3'aR,4aR,4bS,7S,8aR,10aR)-3'a-hydroperoxy-7-hydroxy-5'-methoxy-2,4b,7',8,8,10a-hexamethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,2'-3H-1-benzofuran]-4'-one
PubChem CID: 162925319
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 85.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 966.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2S,3'aR,4aR,4bS,7S,8aR,10aR)-3'a-hydroperoxy-7-hydroxy-5'-methoxy-2,4b,7',8,8,10a-hexamethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,2'-3H-1-benzofuran]-4'-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C28H42O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CBRNIVWTBUBBKT-MLXLQXNWSA-N |
| Fcsp3 | 0.8214285714285714 |
| Logs | -4.36 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.784 |
| Compound Name | (1S,2S,3'aR,4aR,4bS,7S,8aR,10aR)-3'a-hydroperoxy-7-hydroxy-5'-methoxy-2,4b,7',8,8,10a-hexamethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,2'-3H-1-benzofuran]-4'-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.298 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 474.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.254355600000002 |
| Inchi | InChI=1S/C28H42O6/c1-16-14-18(32-7)22(30)27(34-31)15-28(33-23(16)27)17(2)8-9-20-25(5)12-11-21(29)24(3,4)19(25)10-13-26(20,28)6/h14,17,19-21,29,31H,8-13,15H2,1-7H3/t17-,19-,20+,21-,25-,26+,27-,28-/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]2[C@]3(CC[C@@H](C([C@@H]3CC[C@]2([C@]14C[C@]5(C(=C(C=C(C5=O)OC)C)O4)OO)C)(C)C)O)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