2,3-Secoporrigenin
PubChem CID: 10837674
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 2,3-Secoporrigenin, CHEBI:172691, DTXSID601099337, 189014-46-8, (2R,3S,3aR,3bS,5a(2)R,5aS,6R,6aS,9aR,10aR,10bS,11aS)-Eicosahydro-3,3b,5a(2),6-tetramethyl-8-oxospiro[2H-furo[3a(2),2a(2):1,2]indeno[5,4-f]benzofuran-2,2a(2)-[2H]pyran]-6-acetic acid, 2-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14S,18R)-5',7,9,13-tetramethyl-16-oxospiro[5,17-dioxapentacyclo[10.7.0.02,9.04,8.014,18]nonadecane-6,2'-oxane]-13-yl]acetic acid |
|---|---|
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 858.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | 2-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14S,18R)-5',7,9,13-tetramethyl-16-oxospiro[5,17-dioxapentacyclo[10.7.0.02,9.04,8.014,18]nonadecane-6,2'-oxane]-13-yl]acetic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Molecular Formula | C27H40O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OTCSBULKTTUVHL-XXSKBKDCSA-N |
| Fcsp3 | 0.925925925925926 |
| Logs | -4.547 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.03 |
| Compound Name | 2,3-Secoporrigenin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.282 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 460.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.524788200000002 |
| Inchi | InChI=1S/C27H40O6/c1-14-5-8-27(31-13-14)15(2)24-21(33-27)10-18-16-9-20-19(11-23(30)32-20)26(4,12-22(28)29)17(16)6-7-25(18,24)3/h14-21,24H,5-13H2,1-4H3,(H,28,29)/t14-,15+,16-,17+,18+,19-,20-,21+,24+,25+,26-,27-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]6[C@H]([C@]5(C)CC(=O)O)CC(=O)O6)C)C)OC1 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Ampeloprasum (Plant) Rel Props:Source_db:cmaup_ingredients