(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[(1R,2S,2'R,4aR,6aS,7R,8S,10aR,10bR)-7-hydroxy-1-(hydroxymethyl)-2'-[(2R)-1-hydroxypropan-2-yl]-1,4a,10a,10b-tetramethylspiro[3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysene-8,5'-oxane]-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 21729348
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 248.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2CC2CCC3C(CCC4C5CCC6(CCCCC6)CC5CCC34)C2)CC1 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H]CC[C@]C[C@]6C)CO)))CC[C@@]C6CC[C@H][C@@]6C)CC[C@][C@@H]6O))CC[C@@H]OC6))[C@@H]CO))C)))))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 57.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2CCCOC2OC2CCC3C(CCC4C5CCC6(CCCOC6)CC5CCC34)C2)OC1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1390.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[(1R,2S,2'R,4aR,6aS,7R,8S,10aR,10bR)-7-hydroxy-1-(hydroxymethyl)-2'-[(2R)-1-hydroxypropan-2-yl]-1,4a,10a,10b-tetramethylspiro[3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysene-8,5'-oxane]-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C42H72O15 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCCOC2OC2CCC3C(CCC4C5CCC6(CCCOC6)CC5CCC34)C2)OC1 |
| Inchi Key | QVZJCWCQCUEFLB-PIUNBEHOSA-N |
| Rotatable Bond Count | 9.0 |
| Synonyms | hosenkoside e |
| Functional Groups | CO, COC, CO[C@@H](C)OC |
| Compound Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[(1R,2S,2'R,4aR,6aS,7R,8S,10aR,10bR)-7-hydroxy-1-(hydroxymethyl)-2'-[(2R)-1-hydroxypropan-2-yl]-1,4a,10a,10b-tetramethylspiro[3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysene-8,5'-oxane]-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Exact Mass | 816.487 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 816.487 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 817.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C42H72O15/c1-21(16-43)23-8-13-42(20-53-23)15-14-40(4)22(35(42)52)6-7-27-38(2)11-10-28(39(3,19-46)26(38)9-12-41(27,40)5)56-37-34(32(50)30(48)25(18-45)55-37)57-36-33(51)31(49)29(47)24(17-44)54-36/h21-37,43-52H,6-20H2,1-5H3/t21-,22-,23-,24-,25-,26?,27?,28+,29-,30-,31+,32+,33-,34-,35-,36+,37+,38+,39+,40-,41-,42-/m1/s1 |
| Smiles | C[C@H](CO)[C@H]1CC[C@@]2(CC[C@@]3([C@@H]([C@H]2O)CCC4[C@]3(CCC5[C@@]4(CC[C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C)CO1 |
| 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 Impatiens Balsamina (Plant) Rel Props:Reference:ISBN:9788172362300; ISBN:9788185042145