methyl (1S,3R,4aS,8S,8aS)-3-[(2S,3R,4S,5S,6R)-2-[[(1S,4aS,6S,7R,7aS)-6-hydroxy-4-methoxycarbonyl-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate
PubChem CID: 145956557
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| Compound Synonyms | CHEMBL4163373, BDBM50279533 |
|---|---|
| Topological Polar Surface Area | 288.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1390.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | methyl (1S,3R,4aS,8S,8aS)-3-[(2S,3R,4S,5S,6R)-2-[[(1S,4aS,6S,7R,7aS)-6-hydroxy-4-methoxycarbonyl-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate |
| Prediction Hob | 0.0 |
| Target Id | NPT38 |
| Xlogp | -2.2 |
| Molecular Formula | C34H50O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZQGQHCBDBUULPU-ZHEVSQDMSA-N |
| Fcsp3 | 0.8235294117647058 |
| Logs | -2.101 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.41 |
| Compound Name | methyl (1S,3R,4aS,8S,8aS)-3-[(2S,3R,4S,5S,6R)-2-[[(1S,4aS,6S,7R,7aS)-6-hydroxy-4-methoxycarbonyl-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 778.29 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 778.29 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 778.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.496574800000003 |
| Inchi | InChI=1S/C34H50O20/c1-11-17(37)5-13-15(29(43)45-3)9-47-31(21(11)13)54-34-28(26(41)24(39)19(8-36)51-34)52-20-6-14-16(30(44)46-4)10-48-32(22(14)12(2)49-20)53-33-27(42)25(40)23(38)18(7-35)50-33/h9-14,17-28,31-42H,5-8H2,1-4H3/t11-,12-,13+,14+,17-,18+,19+,20+,21+,22+,23+,24+,25-,26-,27+,28+,31-,32-,33-,34-/m0/s1 |
| Smiles | C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4C[C@H]5[C@@H]([C@@H](O4)C)[C@@H](OC=C5C(=O)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cornus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients