(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-2-[(2E,6E,10E)-12-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]-6-(hydroxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 101615562
Connections displayed (default: 10).
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| Topological Polar Surface Area | 434.0 |
|---|---|
| Hydrogen Bond Donor Count | 16.0 |
| Heavy Atom Count | 77.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1880.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 28.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-2-[(2E,6E,10E)-12-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]-6-(hydroxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -4.9 |
| Molecular Formula | C49H82O28 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HXKUTXGDCDCFCG-OTZNQULCSA-N |
| Fcsp3 | 0.8775510204081632 |
| Logs | -2.712 |
| Rotatable Bond Count | 22.0 |
| Logd | -1.511 |
| Compound Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-2-[(2E,6E,10E)-12-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]-6-(hydroxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1118.5 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1118.5 |
| Hydrogen Bond Acceptor Count | 28.0 |
| Molecular Weight | 1119.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 28.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -2.2209354000000023 |
| Inchi | InChI=1S/C49H82O28/c1-19(9-7-11-21(3)16-67-49-43(77-47-39(65)35(61)29(55)23(5)71-47)41(33(59)27(15-51)73-49)75-45-37(63)31(57)25(53)18-69-45)8-6-10-20(2)12-13-66-48-42(76-46-38(64)34(60)28(54)22(4)70-46)40(32(58)26(14-50)72-48)74-44-36(62)30(56)24(52)17-68-44/h8,11-12,22-65H,6-7,9-10,13-18H2,1-5H3/b19-8+,20-12+,21-11+/t22-,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+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H](CO4)O)O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)CO)O)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sapindus Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients