(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(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]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 71717083
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| Compound Synonyms | CHEMBL2337722 |
|---|---|
| Topological Polar Surface Area | 276.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 63.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1600.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 28.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(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]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C45H74O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JAZQCVQBFDSLCR-FOCIPAOBSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.042 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.364 |
| Compound Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(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]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 902.488 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 902.488 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 903.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 28.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.339427800000005 |
| Inchi | InChI=1S/C45H74O18/c1-18-8-11-45(56-17-18)19(2)30-27(63-45)13-24-22-7-6-21-12-26(25(48)14-44(21,5)23(22)9-10-43(24,30)4)58-42-39(62-40-35(53)33(51)31(49)20(3)57-40)37(55)38(29(16-47)60-42)61-41-36(54)34(52)32(50)28(15-46)59-41/h18-42,46-55H,6-17H2,1-5H3/t18-,19+,20+,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-/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)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)C)C)C)OC1 |
| Nring | 9.0 |
| 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