(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(5'R,9S,13R,16S,18S)-5',7,9,13,18-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 24893679
Connections displayed (default: 10).
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| Topological Polar Surface Area | 256.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 63.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1610.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(5'R,9S,13R,16S,18S)-5',7,9,13,18-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C46H76O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UVHVCGHLFRJYRG-WPWTXZRXSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.494 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.355 |
| Compound Name | (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(5'R,9S,13R,16S,18S)-5',7,9,13,18-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 900.508 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 900.508 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 901.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.536801400000005 |
| Inchi | InChI=1S/C46H76O17/c1-20-7-14-46(56-19-20)21(2)30-27(63-46)15-26-24-9-11-43(4)16-23(8-13-45(43,6)25(24)10-12-44(26,30)5)58-41-37(55)38(33(51)29(18-48)59-41)61-42-39(35(53)32(50)28(17-47)60-42)62-40-36(54)34(52)31(49)22(3)57-40/h20-42,47-55H,7-19H2,1-6H3/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?/m1/s1 |
| Smiles | C[C@@H]1CCC2(C(C3C(O2)CC4[C@@]3(CCC5C4CC[C@@]6([C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)C)C)C)C)OC1 |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Macleanii (Plant) Rel Props:Source_db:cmaup_ingredients