(2S,3S,4R,5R,6R)-6-[[(4S,6aR,8aR,9S,10R,14bR)-9-[(2S,3R,4R,5R)-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,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
PubChem CID: 21550637
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 354.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC(CC3CCCC4C3CCC3C4CCC4C5CCC(CC6CCCCC6CC6CCCCC6)CC5CCC43)C2)CC1 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OC[C@@]C)CCC[C@]C6CC[C@@]C6CC=CC6C)CC[C@@]C6CC[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)))))C))))O[C@@H]O[C@H]C=O)O))[C@H][C@H][C@H]6O[C@@H]OC[C@@H][C@H][C@H]6O))O))O)))))))O))O |
| Heavy Atom Count | 73.0 |
| 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 | 2030.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 23.0 |
| Iupac Name | (2S,3S,4R,5R,6R)-6-[[(4S,6aR,8aR,9S,10R,14bR)-9-[(2S,3R,4R,5R)-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,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C51H82O22 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCC(OC4CC(OC5CCCCO5)CCO4)C3CCC2C2CCC3CC(OC4OCCCC4OC4CCCCO4)CCC3C2C1 |
| Inchi Key | HOIYNOAYIWXEPA-FVAVZCHKSA-N |
| Rotatable Bond Count | 10.0 |
| Synonyms | soyasaponin a6 |
| 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,5R)-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,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid |
| Exact Mass | 1046.53 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1046.53 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 1047.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 28.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C51H82O22/c1-46(2)16-22-21-8-9-27-48(4)12-11-28(69-45-38(32(59)31(58)37(71-45)41(64)65)72-43-34(61)30(57)24(54)18-67-43)49(5,20-52)26(48)10-13-51(27,7)50(21,6)15-14-47(22,3)40(39(46)63)73-44-35(62)36(25(55)19-68-44)70-42-33(60)29(56)23(53)17-66-42/h8,22-40,42-45,52-63H,9-20H2,1-7H3,(H,64,65)/t22?,23-,24+,25-,26?,27?,28?,29-,30-,31+,32-,33-,34-,35-,36-,37+,38-,39+,40-,42+,43+,44+,45-,47-,48+,49-,50?,51-/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](CO7)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