(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,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 101616724
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 434.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C(CCCCCCCC1CCCC(CC2CCCCC2)C1CC1CCCCC1)CCCCCCC1CCCC(CC2CCCCC2)C1CC1CCCCC1 |
| Deep Smiles | OC[C@H]O[C@@H]OC/C=C/CC/C=C/CC/C=C/CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O)))))))C)))))C)))))C)))))[C@@H][C@H][C@@H]6O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O |
| Heavy Atom Count | 77.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C(CCCCCCOC1OCCC(OC2CCCCO2)C1OC1CCCCO1)CCCCCOC1OCCC(OC2CCCCO2)C1OC1CCCCO1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1880.0 |
| Database Name | imppat_phytochem;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,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C49H82O28 |
| Scaffold Graph Node Bond Level | C(=CCCC=CCOC1OCCC(OC2CCCCO2)C1OC1CCCCO1)CCC=CCOC1OCCC(OC2CCCCO2)C1OC1CCCCO1 |
| Inchi Key | HXKUTXGDCDCFCG-VHOOQRQJSA-N |
| Rotatable Bond Count | 22.0 |
| Synonyms | trifolioside 2, trifolioside ii |
| Functional Groups | C/C=C(/C)C, CO, CO[C@@H](C)OC, CO[C@H](C)OC |
| 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,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| 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 |
| Lipinski Rule Of 5 | False |
| 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 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Sapindus Trifoliatus (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042138