Excoecarin R1
PubChem CID: 11104530
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| Compound Synonyms | Excoecarin R1, 2-[(2R,4aS,5R,6S,8aS)-2-[(1R)-2-[2-[(2R,4aS,5R,6S,8aS)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoyl]oxy-1-hydroxyethyl]-5-(carboxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid, 2-((2R,4AS,5R,6S,8as)-2-((1R)-2-((2-((2S,4as,5R,6S,8as)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-octahydro-2H-1-benzopyran-6-yl)-2-methylpropanoyl)oxy)-1-hydroxyethyl)-5-(carboxymethyl)-2,5,8a-trimethyl-octahydro-2H-1-benzopyran-6-yl)-2-methylpropanoate, 2-((2R,4aS,5R,6S,8aS)-2-((1R)-2-(2-((2R,4aS,5R,6S,8aS)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl)-2-methylpropanoyl)oxy-1-hydroxyethyl)-5-(carboxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl)-2-methylpropanoic acid, 2-[(2R,4AS,5R,6S,8as)-2-[(1R)-2-({2-[(2S,4as,5R,6S,8as)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-octahydro-2H-1-benzopyran-6-yl]-2-methylpropanoyl}oxy)-1-hydroxyethyl]-5-(carboxymethyl)-2,5,8a-trimethyl-octahydro-2H-1-benzopyran-6-yl]-2-methylpropanoate, 479665-78-6 |
|---|---|
| Topological Polar Surface Area | 177.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1410.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | 2-[(2R,4aS,5R,6S,8aS)-2-[(1R)-2-[2-[(2R,4aS,5R,6S,8aS)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoyl]oxy-1-hydroxyethyl]-5-(carboxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C40H64O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KMXLRHXOEPGTOP-DKHGQOJWSA-N |
| Fcsp3 | 0.85 |
| Logs | -3.862 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.922 |
| Compound Name | Excoecarin R1 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 720.445 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 720.445 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 720.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.853834200000001 |
| Inchi | InChI=1S/C40H64O11/c1-12-35(6)17-13-26-37(8,22-30(44)45)25(15-18-38(26,9)50-35)34(4,5)32(48)49-23-28(41)40(11)20-16-27-36(7,21-29(42)43)24(33(2,3)31(46)47)14-19-39(27,10)51-40/h12,24-28,41H,1,13-23H2,2-11H3,(H,42,43)(H,44,45)(H,46,47)/t24-,25-,26+,27+,28-,35+,36-,37-,38+,39+,40-/m1/s1 |
| Smiles | C[C@@]1(CC[C@@H]2[C@@](O1)(CC[C@@H]([C@@]2(C)CC(=O)O)C(C)(C)C(=O)OC[C@H]([C@]3(CC[C@@H]4[C@@](O3)(CC[C@@H]([C@@]4(C)CC(=O)O)C(C)(C)C(=O)O)C)C)O)C)C=C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Excoecaria Agallocha (Plant) Rel Props:Source_db:cmaup_ingredients