(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(10R,12S,13R,14R,17R)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4,6-bis(hydroxymethyl)oxane-3,5-diol
PubChem CID: 159727
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| Compound Synonyms | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(10R,12S,13R,14R,17R)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4,6-bis(hydroxymethyl)oxane-3,5-diol, Ginsenoside Rg3, 20(s)-Ginsenoside Rg3, (2R,3S,4S,5R,6R)-6-{[(1R,3aR,9aR,11S,11aR)-11-hydroxy-1-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3a,6,6,9a-tetramethyl-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-3,5-dihydroxy-4,6-bis(hydroxymethyl)oxan-2-yl]oxy}-2-(hydroxymethyl)oxane-3,4-diol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 219.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2CC2CCC3C(CCC4C5CCCC5CCC34)C2)CC1 |
| Np Classifier Class | Dammarane and Protostane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]OCCC[C@]CC6C)C))CCCC6C[C@H]O)[C@H][C@]6C)CC[C@H]5[C@]CCC=CC)C)))))O)C))))))))))))))C))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))CO)))O |
| Heavy Atom Count | 55.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2CCCOC2OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(10R,12S,13R,14R,17R)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4,6-bis(hydroxymethyl)oxane-3,5-diol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C42H72O13 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCCOC2OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1 |
| Inchi Key | VXIVCXOKABMNOW-MLLGVTEASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | 20s-ginsenoside rg3 |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CO, CO[C@@H](C)OC |
| Compound Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(10R,12S,13R,14R,17R)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4,6-bis(hydroxymethyl)oxane-3,5-diol |
| Exact Mass | 784.497 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 784.497 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 785.0 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C42H72O13/c1-21(2)9-8-14-42(7,51)24-12-15-41(6)23-10-11-29-39(3,4)30(13-16-40(29,5)25(23)17-26(46)31(24)41)54-38-36(35(50)34(49)28(20-45)53-38)55-37-33(48)22(18-43)32(47)27(19-44)52-37/h9,22-38,43-51H,8,10-20H2,1-7H3/t22-,23?,24+,25?,26-,27+,28+,29?,30?,31-,32-,33+,34+,35-,36+,37-,38-,40+,41+,42-/m0/s1 |
| Smiles | CC(=CCC[C@@](C)([C@@H]1CC[C@]2([C@@H]1[C@H](CC3C2CCC4[C@@]3(CCC(C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)CO)O)C)O)C)O)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 Panax Ginseng (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/18611400