methyl (1S,3S,4aS,8S,8aS)-3-[(2R,3S,4R,5R,6S)-6-[[(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-2-(hydroxymethyl)oxan-3-yl]oxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate
PubChem CID: 145951661
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| Compound Synonyms | CHEMBL4174085, BDBM50279549 |
|---|---|
| Topological Polar Surface Area | 268.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | methyl (1S,3S,4aS,8S,8aS)-3-[(2R,3S,4R,5R,6S)-6-[[(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-2-(hydroxymethyl)oxan-3-yl]oxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-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 | C34H50O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QTDHQCKCGBMUBJ-FTDJHCOISA-N |
| Fcsp3 | 0.8235294117647058 |
| Logs | -1.522 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.98 |
| Compound Name | methyl (1S,3S,4aS,8S,8aS)-3-[(2R,3S,4R,5R,6S)-6-[[(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-2-(hydroxymethyl)oxan-3-yl]oxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 762.295 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 762.295 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 762.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4318810000000033 |
| Inchi | InChI=1S/C34H50O19/c1-11-18(36)6-14-16(29(42)44-4)9-46-31(21(11)14)52-34-27(41)25(39)28(19(8-35)50-34)51-20-7-15-17(30(43)45-5)10-47-32(22(15)12(2)48-20)53-33-26(40)24(38)23(37)13(3)49-33/h9-15,18-28,31-41H,6-8H2,1-5H3/t11-,12-,13+,14+,15+,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[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)C)O)O)O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cornus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients