(2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5S,6S)-5-hydroxy-2-[(2Z,6E,10E)-11-[(2S,3S,4R,5S,6S)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-2,6,10-trimethylundeca-2,6,10-trienoxy]-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 162893523
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 | 1930.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 30.0 |
| Iupac Name | (2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5S,6S)-5-hydroxy-2-[(2Z,6E,10E)-11-[(2S,3S,4R,5S,6S)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-2,6,10-trimethylundeca-2,6,10-trienoxy]-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -4.0 |
| Molecular Formula | C50H84O28 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JTFUZUKZRPQJLA-BPZJIYQZSA-N |
| Fcsp3 | 0.88 |
| Logs | -2.821 |
| Rotatable Bond Count | 21.0 |
| Logd | -1.448 |
| Compound Name | (2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5S,6S)-5-hydroxy-2-[(2Z,6E,10E)-11-[(2S,3S,4R,5S,6S)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-2,6,10-trimethylundeca-2,6,10-trienoxy]-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,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 | 1132.51 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1132.51 |
| Hydrogen Bond Acceptor Count | 28.0 |
| Molecular Weight | 1133.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 30.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -2.985002800000003 |
| Inchi | InChI=1S/C50H84O28/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/h10,13,16,21-66H,8-9,11-12,14-15,17H2,1-7H3/b18-10+,19-16+,20-13-/t21-,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)OC/C(=C\CC/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)/C)CO)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sapindus Mukorossi (Plant) Rel Props:Source_db:cmaup_ingredients