(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-6-[(3S,4S,5R,6S)-4-hydroxy-6-[[(1S,2R,4S,5R,8R,9R,10S,13R,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 102007423
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 425.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC(CC3CCC(CC4CCC5C(CCC6C5CCC57CCC8(CCCCC85)CCC67)C4)C(CC4CCCCC4)C3)C(CC3CCCCC3)C2)CC1 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H][C@@H]OC[C@@H][C@@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))O[C@H]CC[C@][C@H][C@]6C)CO)))CC[C@@][C@@H]6CC[C@@][C@@]6C)C[C@H][C@@][C@H]6CCC)C)CC6)))))CO7)))O))))))))C)))))C)))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 85.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2COC(OC3COC(OC4CCC5C(CCC6C5CCC57OCC8(CCCCC85)CCC67)C4)C(OC4CCCCO4)C3)C(OC3CCCCO3)C2)OC1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2310.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 34.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-6-[(3S,4S,5R,6S)-4-hydroxy-6-[[(1S,2R,4S,5R,8R,9R,10S,13R,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -2.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C58H96O27 |
| Scaffold Graph Node Bond Level | C1CCC(OC2COC(OC3COC(OC4CCC5C(CCC6C5CCC57OCC8(CCCCC85)CCC67)C4)C(OC4CCCCO4)C3)C(OC3CCCCO3)C2)OC1 |
| Inchi Key | CLKWJGZDAVWDQK-RBCBGVIXSA-N |
| Rotatable Bond Count | 14.0 |
| Synonyms | anagalloside b |
| Functional Groups | CO, COC, CO[C@@H](C)OC, CO[C@H](C)OC |
| Compound Name | (2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-6-[(3S,4S,5R,6S)-4-hydroxy-6-[[(1S,2R,4S,5R,8R,9R,10S,13R,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Exact Mass | 1224.61 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1224.61 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 1225.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 34.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C58H96O27/c1-52(2)13-14-57-23-77-58(31(57)15-52)12-8-30-53(3)10-9-33(54(4,22-62)29(53)7-11-55(30,5)56(58,6)16-32(57)64)82-50-45(85-49-42(73)39(70)36(67)26(18-60)79-49)37(68)28(21-76-50)81-51-46(84-47-40(71)34(65)24(63)20-75-47)43(74)44(27(19-61)80-51)83-48-41(72)38(69)35(66)25(17-59)78-48/h24-51,59-74H,7-23H2,1-6H3/t24-,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+,51+,53+,54+,55-,56+,57-,58+/m1/s1 |
| Smiles | C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC[C@@]45[C@]3(C[C@H]([C@@]6([C@H]4CC(CC6)(C)C)CO5)O)C)C)(C)CO)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Anagallis Arvensis (Plant) Rel Props:Reference:ISBN:9788185042138