Caseamembrin C
PubChem CID: 11203809
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| Compound Synonyms | CASEAMEMBRIN C, ((1R,3S,5S,6aR,7R,8R,9R,10S,10aR)-1-acetyloxy-3-butanoyloxy-9,10-dihydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo(d)(2)benzofuran-5-yl) 2-methylbutanoate, [(1R,3S,5S,6aR,7R,8R,9R,10S,10aR)-1-acetyloxy-3-butanoyloxy-9,10-dihydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate, CHEMBL475879, 664351-47-7 |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1R,3S,5S,6aR,7R,8R,9R,10S,10aR)-1-acetyloxy-3-butanoyloxy-9,10-dihydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C31H46O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BOVQULZBTRBINP-SFNDVPNUSA-N |
| Fcsp3 | 0.7096774193548387 |
| Logs | -4.473 |
| Rotatable Bond Count | 14.0 |
| Logd | 3.373 |
| Compound Name | Caseamembrin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 562.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 562.314 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 562.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.680740000000001 |
| Inchi | InChI=1S/C31H46O9/c1-9-12-24(33)39-28-22-15-21(38-27(36)18(5)11-3)16-23-30(8,14-13-17(4)10-2)19(6)25(34)26(35)31(22,23)29(40-28)37-20(7)32/h10,15,18-19,21,23,25-26,28-29,34-35H,2,4,9,11-14,16H2,1,3,5-8H3/t18?,19-,21+,23+,25+,26+,28+,29-,30-,31-/m0/s1 |
| Smiles | CCCC(=O)O[C@H]1C2=C[C@H](C[C@H]3[C@@]2([C@@H]([C@@H]([C@@H]([C@]3(C)CCC(=C)C=C)C)O)O)[C@H](O1)OC(=O)C)OC(=O)C(C)CC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Casearia Membranacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all