(3S,4S,5S,6R)-2-[(3R,4S,5S,6R)-2-[[(3S,6S,8R,9R,10R,12R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 122130479
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 298.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCC3C2CCC2C4CCCCC4C(CC4CCCCC4CC4CCCCC4)CC32)CC1 |
| Np Classifier Class | Dammarane and Protostane triterpenoids |
| Deep Smiles | OC[C@H]OCO[C@H]C[C@]C)[C@@H][C@@]C6CC)C)[C@@H]O)CC6)))))C))C[C@H]CC6C)CCC5[C@@]OCO[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))CCC=CC)C)))))C)))))))O))))))))[C@@H][C@H][C@@H]6O))O))OCO[C@H]C)[C@H][C@@H][C@@H]6O))O))O |
| Heavy Atom Count | 66.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OCC2CCC3C2CCC2C4CCCCC4C(OC4OCCCC4OC4CCCCO4)CC32)OC1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1700.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | (3S,4S,5S,6R)-2-[(3R,4S,5S,6R)-2-[[(3S,6S,8R,9R,10R,12R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C48H82O18 |
| Scaffold Graph Node Bond Level | C1CCC(OCC2CCC3C2CCC2C4CCCCC4C(OC4OCCCC4OC4CCCCO4)CC32)OC1 |
| Inchi Key | PWAOOJDMFUQOKB-KWVBUYMASA-N |
| Rotatable Bond Count | 12.0 |
| Synonyms | ginsenoside re |
| Functional Groups | CC(OC)OC, CC=C(C)C, CO, COC(C)OC |
| Compound Name | (3S,4S,5S,6R)-2-[(3R,4S,5S,6R)-2-[[(3S,6S,8R,9R,10R,12R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Exact Mass | 946.55 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 946.55 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 947.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C48H82O18/c1-21(2)11-10-14-48(9,66-42-38(60)35(57)32(54)26(19-49)63-42)23-12-16-46(7)30(23)24(51)17-28-45(6)15-13-29(52)44(4,5)40(45)25(18-47(28,46)8)62-43-39(36(58)33(55)27(20-50)64-43)65-41-37(59)34(56)31(53)22(3)61-41/h11,22-43,49-60H,10,12-20H2,1-9H3/t22-,23+,24-,25+,26-,27-,28-,29+,30?,31-,32-,33-,34+,35+,36+,37+,38-,39-,40?,41?,42?,43?,45-,46?,47-,48+/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H]([C@@H](C(O1)O[C@@H]2[C@H]([C@@H]([C@H](OC2O[C@H]3C[C@@]4([C@H](C[C@H](C5C4(CC[C@@H]5[C@](C)(CCC=C(C)C)OC6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)[C@@]7(C3C([C@H](CC7)O)(C)C)C)C)CO)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
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