Caseamembrin D
PubChem CID: 11192734
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| Compound Synonyms | caseamembrin D, ((1R,3S,5S,6aR,7R,8R,9R,10S,10aR)-1,9-diacetyloxy-3-butanoyloxy-10-hydroxy-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)-1,9-diacetyloxy-3-butanoyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate, CHEMBL510107, 664351-49-9 |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| 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)-1,9-diacetyloxy-3-butanoyloxy-10-hydroxy-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 | 5.8 |
| Molecular Formula | C33H48O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZWHARZIRGKBMPI-VHLLSUOMSA-N |
| Fcsp3 | 0.696969696969697 |
| Logs | -4.605 |
| Rotatable Bond Count | 16.0 |
| Logd | 3.411 |
| Compound Name | Caseamembrin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 604.325 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 604.325 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 604.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.1747694 |
| Inchi | InChI=1S/C33H48O10/c1-10-13-26(36)42-30-24-16-23(41-29(38)19(5)12-3)17-25-32(9,15-14-18(4)11-2)20(6)27(39-21(7)34)28(37)33(24,25)31(43-30)40-22(8)35/h11,16,19-20,23,25,27-28,30-31,37H,2,4,10,12-15,17H2,1,3,5-9H3/t19?,20-,23+,25+,27+,28+,30+,31-,32-,33-/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)OC(=O)C)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