IMPPAT Phytochemical information: 
(2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-2-[[(5R,6R,8S,9R,10R,12S,13S,14S,17S)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-d
(2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-2-[[(5R,6R,8S,9R,10R,12S,13S,14S,17S)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-d
Summary

SMILES: OC[C@H]1O[C@@H](O[C@@H]2C[C@@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)C(O)CC4)C)C[C@@H]([C@@H]2[C@]3(C)CC[C@@H]2[C@]2(C)CC[C@H](O2)C(O)(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O
InChI: InChI=1S/C41H70O14/c1-36(2)25(45)10-12-38(5)24-15-20(43)27-19(41(8)14-11-26(55-41)37(3,4)50)9-13-39(27,6)40(24,7)16-22(33(36)38)52-35-32(30(48)29(47)23(17-42)53-35)54-34-31(49)28(46)21(44)18-51-34/h19-35,42-50H,9-18H2,1-8H3/t19-,20-,21+,22+,23+,24+,25?,26-,27+,28-,29+,30-,31+,32+,33-,34-,35+,38+,39-,40-,41-/m0/s1
InChIKey: UGMDQWNVJMIQKD-NYBGOPDESA-N
DeepSMILES: OC[C@H]O[C@@H]O[C@@H]C[C@@]C)[C@@H][C@@][C@@H]6CC)C)CO)CC6)))))C))C[C@@H][C@@H][C@]6C)CC[C@@H]5[C@]C)CC[C@H]O5)CO)C)C)))))))))))O))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O
Scaffold Graph/Node/Bond level: C1CCC(OC2CCCOC2OC2CC3C4CCC(C5CCCO5)C4CCC3C3CCCCC23)OC1
Scaffold Graph/Node level: C1CCC(OC2CCCOC2OC2CC3C4CCC(C5CCCO5)C4CCC3C3CCCCC23)OC1
Scaffold Graph level: C1CCC(CC2CCCCC2CC2CC3C4CCC(C5CCCC5)C4CCC3C3CCCCC23)CC1
Functional groups: CO; COC; CO[C@@H](C)OC; CO[C@H](C)OC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Terpene glycosides
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Triterpenoids
NP Classifier Class: Dammarane and Protostane triterpenoids
Synonymous chemical names:
pseudoginsenoside rt2
External chemical identifiers:
CID:24838365
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
(2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-2-[[(5R,6R,8S,9R,10R,12S,13S,14S,17S)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-d
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 787
Log P RDKit 0.97
Topological polar surface area (Å2) RDKit 228.22
Number of hydrogen bond acceptors RDKit 14
Number of hydrogen bond donors RDKit 9
Number of carbon atoms RDKit 41
Number of heavy atoms RDKit 55
Number of heteroatoms RDKit 14
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 21
Stereochemical complexity RDKit 0.51
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 0
Number of sp3 hybridized carbon atoms RDKit 41
Shape complexity RDKit 1
Number of rotatable bonds RDKit 7
Number of aliphatic carbocycles RDKit 4
Number of aliphatic heterocycles RDKit 3
Number of aliphatic rings RDKit 7
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 7
Number of saturated carbocycles RDKit 4
Number of saturated heterocycles RDKit 3
Number of saturated rings RDKit 7
Number of Smallest Set of Smallest Rings (SSSR) RDKit 7
(2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-2-[[(5R,6R,8S,9R,10R,12S,13S,14S,17S)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-d
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 3
Lipinski’s rule of 5 filter RDKit Failed
Number of Ghose filter violations RDKit 3
Ghose filter RDKit Failed
Veber filter RDKit Bad
Pfizer 3/75 filter RDKit Good
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.1641