(2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-2-[(6E,10E)-11-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6,10-trimethylundeca-6,10-dienoxy]-6-(hydroxymethyl)-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 11968778
Connections displayed (default: 10).
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| Topological Polar Surface Area | 434.0 |
|---|---|
| Hydrogen Bond Donor Count | 16.0 |
| Heavy Atom Count | 78.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1870.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 30.0 |
| Iupac Name | (2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-2-[(6E,10E)-11-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6,10-trimethylundeca-6,10-dienoxy]-6-(hydroxymethyl)-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -3.7 |
| Molecular Formula | C50H86O28 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KSSAIOXCOCOICC-VRSWOPKYSA-N |
| Fcsp3 | 0.92 |
| Logs | -2.731 |
| Rotatable Bond Count | 22.0 |
| Logd | -1.511 |
| Compound Name | (2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-2-[(6E,10E)-11-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6,10-trimethylundeca-6,10-dienoxy]-6-(hydroxymethyl)-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1134.53 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1134.53 |
| Hydrogen Bond Acceptor Count | 28.0 |
| Molecular Weight | 1135.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 31.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.120502000000002 |
| Inchi | InChI=1S/C50H86O28/c1-18(10-8-12-19(2)16-67-49-43(77-47-39(65)35(61)29(55)23(6)71-47)41(31(57)25(14-51)73-49)75-45-37(63)33(59)27(53)21(4)69-45)11-9-13-20(3)17-68-50-44(78-48-40(66)36(62)30(56)24(7)72-48)42(32(58)26(15-52)74-50)76-46-38(64)34(60)28(54)22(5)70-46/h10,16,20-66H,8-9,11-15,17H2,1-7H3/b18-10+,19-16+/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+/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)OCC(C)CCC/C(=C/CC/C(=C/O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)O[C@H]6[C@@H]([C@@H]([C@@H]([C@@H](O6)C)O)O)O)/C)/C)CO)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sapindus Mukorossi (Plant) Rel Props:Source_db:cmaup_ingredients