1-O-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 4-O-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]methyl] (2R,3S)-2,3-dihydroxy-2-(2-methylpropyl)butanedioate
PubChem CID: 24879064
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| Compound Synonyms | CHEMBL2368579 |
|---|---|
| Topological Polar Surface Area | 371.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 63.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1410.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | 1-O-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 4-O-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]methyl] (2R,3S)-2,3-dihydroxy-2-(2-methylpropyl)butanedioate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -3.2 |
| Is Pains | False |
| Molecular Formula | C40H56O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HXHMNGUKVTUZRV-SWESFGSRSA-N |
| Fcsp3 | 0.65 |
| Rotatable Bond Count | 20.0 |
| Compound Name | 1-O-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 4-O-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]methyl] (2R,3S)-2,3-dihydroxy-2-(2-methylpropyl)butanedioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 904.321 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 904.321 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 904.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2551153809523843 |
| Inchi | InChI=1S/C40H56O23/c1-17(2)11-40(55,39(54)58-15-19-5-9-20(10-6-19)59-37-32(50)29(47)26(44)23(13-42)62-37)34(52)35(53)56-14-18-3-7-21(8-4-18)60-38-33(51)30(48)27(45)24(63-38)16-57-36-31(49)28(46)25(43)22(12-41)61-36/h3-10,17,22-34,36-38,41-52,55H,11-16H2,1-2H3/t22-,23-,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34-,36-,37-,38-,40-/m1/s1 |
| Smiles | CC(C)C[C@@]([C@@H](C(=O)OCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)(C(=O)OCC4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gymnadenia Conopsea (Plant) Rel Props:Source_db:cmaup_ingredients