(2S,3R,4S,5R)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S,19S)-19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol
PubChem CID: 10351333
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| Compound Synonyms | CHEMBL464720 |
|---|---|
| Topological Polar Surface Area | 414.0 |
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 82.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 36.0 |
| Iupac Name | (2S,3R,4S,5R)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S,19S)-19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -3.2 |
| Molecular Formula | C55H90O27 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LJRKVIYLPKSCPE-CYERQLDKSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.468 |
| Rotatable Bond Count | 13.0 |
| Logd | 0.58 |
| Compound Name | (2S,3R,4S,5R)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S,19S)-19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1182.57 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1182.57 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 1183.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 36.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.277247600000006 |
| Inchi | InChI=1S/C55H90O27/c1-20-5-10-55(73-17-20)21(2)34-30(82-55)13-25-23-12-27(59)26-11-22(6-8-53(26,3)24(23)7-9-54(25,34)4)74-50-42(69)39(66)44(33(16-58)77-50)78-52-47(46(38(65)32(15-57)76-52)80-49-41(68)36(63)29(61)19-72-49)81-51-43(70)45(37(64)31(14-56)75-51)79-48-40(67)35(62)28(60)18-71-48/h20-52,56-70H,5-19H2,1-4H3/t20-,21+,22+,23-,24+,25+,26-,27+,28-,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47-,48+,49+,50-,51+,52+,53-,54+,55-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O)C)O)C)C)OC1 |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polianthes Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients