Excoecarin R1 methyl ester
PubChem CID: 637878
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| Compound Synonyms | Excoecarin R1 methyl ester, 2-(2-{1-Hydroxy-2-[2-(5-methoxycarbonylmethyl-2,5,8a-trimethyl-2-vinyl-octahydro-chromen-6-yl)-2-methyl-propionyloxy]-ethyl}-5-methoxycarbonylmethyl-2,5,8a-trimethyl-octahydro-chromen-6-yl)-2-methyl-propionic acid methyl ester, 2H-1-benzopyran-5,6-diacetic acid, 2-[2-[2-[(2R,4aS,5R,6S,8aS)-2-ethenyloctahydro-5-(2-methoxy-2-oxoethyl)-2,5,8a-trimethyl-2H-1-benzopyran-6-yl]-2-methyl-1-oxopropoxy]-1-hydroxyethyl]octahydro-alpha~, InChI=1/C43H70O11/c1-15-38(6)20-16-29-40(8,25-33(46)50-13)28(17-21-41(29,9)53-38)37(4,5)35(48)52-26-31(44)43(11)23-19-30-39(7,24-32(45)49-12)27(18-22-42(30,10)54-43)36(2,3)34(47)51-14/h15,27-31,44H,1,16-26H2,2-14H3/t27-,28-,29+,30+,31-,38+,39-,40-,41+,4, methyl rel-2-[(2R,4aS,5R,6S,8aS)-2-[(1R)-1-hydroxy-2-({2-[(2R,4aS,5R,6S,8aS)-5-(2-methoxy-2-oxoethyl)-2,5,8a-trimethyl-2-vinyloctahydro-2H-chromen-6-yl]-2-methylpropanoyl}oxy)ethyl]-5-(2-methoxy-2-oxo |
|---|---|
| Topological Polar Surface Area | 144.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1460.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | methyl 2-[(2R,4aS,5R,6S,8aS)-2-[(1R)-2-[2-[(2R,4aS,5R,6S,8aS)-2-ethenyl-5-(2-methoxy-2-oxoethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoyl]oxy-1-hydroxyethyl]-5-(2-methoxy-2-oxoethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 6.4 |
| Is Pains | False |
| Molecular Formula | C43H70O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JJFAOSZAGSHMFF-FHCFTNCDSA-N |
| Fcsp3 | 0.8604651162790697 |
| Rotatable Bond Count | 16.0 |
| Compound Name | Excoecarin R1 methyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 762.492 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 762.492 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 763.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.5341364 |
| Inchi | InChI=1S/C43H70O11/c1-15-38(6)20-16-29-40(8,25-33(46)50-13)28(17-21-41(29,9)53-38)37(4,5)35(48)52-26-31(44)43(11)23-19-30-39(7,24-32(45)49-12)27(18-22-42(30,10)54-43)36(2,3)34(47)51-14/h15,27-31,44H,1,16-26H2,2-14H3/t27-,28-,29+,30+,31-,38+,39-,40-,41+,42+,43-/m1/s1 |
| Smiles | C[C@@]1(CC[C@@H]2[C@@](O1)(CC[C@@H]([C@@]2(C)CC(=O)OC)C(C)(C)C(=O)OC[C@H]([C@]3(CC[C@@H]4[C@@](O3)(CC[C@@H]([C@@]4(C)CC(=O)OC)C(C)(C)C(=O)OC)C)C)O)C)C=C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Excoecaria Agallocha (Plant) Rel Props:Source_db:cmaup_ingredients