(2R,3R,4R,5R,6R)-6-[(3S,4R,5R,6S)-6-[(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,13S,15R,16R,18S)-15-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)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-5-hydroxy-4-methyloxan-3-yl]oxyoxane-2,3,4,5-tetrol
PubChem CID: 162865228
Connections displayed (default: 10).
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| Topological Polar Surface Area | 414.0 |
|---|---|
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 83.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 37.0 |
| Iupac Name | (2R,3R,4R,5R,6R)-6-[(3S,4R,5R,6S)-6-[(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,13S,15R,16R,18S)-15-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)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-5-hydroxy-4-methyloxan-3-yl]oxyoxane-2,3,4,5-tetrol |
| Prediction Hob | 0.0 |
| Xlogp | -2.0 |
| Molecular Formula | C56H92O27 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PERGYGZOZNMOAY-SFTIPYNXSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.525 |
| Rotatable Bond Count | 13.0 |
| Logd | 0.966 |
| Compound Name | (2R,3R,4R,5R,6R)-6-[(3S,4R,5R,6S)-6-[(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,13S,15R,16R,18S)-15-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)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-5-hydroxy-4-methyloxan-3-yl]oxyoxane-2,3,4,5-tetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1196.58 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1196.58 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 1197.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 37.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.158015000000008 |
| Inchi | InChI=1S/C56H92O27/c1-20-8-11-56(73-18-20)22(3)34-29(83-56)13-26-24-7-6-23-12-28(27(60)14-55(23,5)25(24)9-10-54(26,34)4)74-50-44(70)40(66)45(32(17-59)77-50)79-53-47(81-51-42(68)38(64)36(62)30(15-57)75-51)46(37(63)31(16-58)76-53)80-49-35(61)21(2)33(19-72-49)78-52-43(69)39(65)41(67)48(71)82-52/h20-53,57-71H,6-19H2,1-5H3/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+,56-/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]4CC[C@@H]6[C@@]5(C[C@H]([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[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)C)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)C)C)C)OC1 |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crotalaria Pallida (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dahlia Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gentiana Manshurica (Plant) Rel Props:Source_db:cmaup_ingredients