(2S,3S,4R,5R,6R)-6-[[(4S,6aR,8aR,9S,10R,14bR)-9-[(2S,3R,4R,5S)-3,5-dihydroxy-4-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
PubChem CID: 23304654
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 374.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC(CC3CCCC4C3CCC3C4CCC4C5CCC(CC6CCCCC6CC6CCCCC6)CC5CCC43)C2)CC1 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H][C@@H]O[C@@H][C@H][C@H]6O))O))C=O)O))))OCCC[C@]C[C@@]6C)CO)))CC[C@@]C6CC=CC6C)CC[C@@]C6CCC)C)[C@H][C@H]6O[C@@H]OC[C@@H][C@H][C@H]6O))O[C@@H]OC[C@H][C@H][C@H]6O))O))O)))))))O)))))))O)))))C)))))))))C)))))C)))))))))[C@@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 75.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2CCOC(OC3CCCC4C3CCC3C5CCC6CC(OC7OCCCC7OC7CCCCO7)CCC6C5CCC43)C2)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2080.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | (2S,3S,4R,5R,6R)-6-[[(4S,6aR,8aR,9S,10R,14bR)-9-[(2S,3R,4R,5S)-3,5-dihydroxy-4-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C52H84O23 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCC(OC4CC(OC5CCCCO5)CCO4)C3CCC2C2CCC3CC(OC4OCCCC4OC4CCCCO4)CCC3C2C1 |
| Inchi Key | OJWHMUYCAOTQRN-NBRURRPSSA-N |
| Rotatable Bond Count | 11.0 |
| Synonyms | soyasaponin a5 |
| Functional Groups | CC(=O)O, CC=C(C)C, CO, CO[C@@H](C)OC, CO[C@H](C)OC |
| Compound Name | (2S,3S,4R,5R,6R)-6-[[(4S,6aR,8aR,9S,10R,14bR)-9-[(2S,3R,4R,5S)-3,5-dihydroxy-4-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| Exact Mass | 1076.54 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1076.54 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1077.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 29.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C52H84O23/c1-47(2)16-22-21-8-9-27-49(4)12-11-28(71-46-39(33(61)32(60)38(73-46)42(66)67)74-45-35(63)31(59)30(58)25(17-53)70-45)50(5,20-54)26(49)10-13-52(27,7)51(21,6)15-14-48(22,3)41(40(47)65)75-44-36(64)37(24(56)19-69-44)72-43-34(62)29(57)23(55)18-68-43/h8,22-41,43-46,53-65H,9-20H2,1-7H3,(H,66,67)/t22?,23-,24+,25-,26?,27?,28?,29-,30+,31-,32+,33-,34-,35-,36-,37-,38+,39-,40+,41-,43+,44+,45+,46-,48-,49+,50-,51?,52-/m1/s1 |
| Smiles | C[C@@]12CCC3(C(=CCC4[C@]3(CCC5[C@@]4(CCC([C@]5(C)CO)O[C@H]6[C@@H]([C@@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@H](O7)CO)O)O)O)C)C)C1CC([C@H]([C@H]2O[C@H]8[C@@H]([C@@H]([C@H](CO8)O)O[C@H]9[C@@H]([C@@H]([C@@H](CO9)O)O)O)O)O)(C)C)C |
| 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 Glycine Max (Plant) Rel Props:Reference:ISBN:9788185042145