(2R,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[[12-hydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]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-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
PubChem CID: 21550366
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 337.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCC(CCC3CCC4C3CCC3C5CCC(CC6CCCC(CCC7CCCCC7)C6)CC5CCC43)C2)CC1 |
| Np Classifier Class | Dammarane and Protostane triterpenoids |
| Deep Smiles | CC=CCCCCCCCC5CO)CCC6C)CCCC6C)CCCC6C)C))O[C@@H]O[C@H]CO[C@@H]O[C@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@H][C@H][C@H]6O))O))O))))))))))))))))))C)))))O[C@@H]O[C@H]CO[C@@H]O[C@H]C)[C@H][C@H][C@H]6O))O))O)))))))[C@H][C@H][C@H]6O))O))O))))))C)))))C |
| Heavy Atom Count | 75.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCC(OC6CCCC(COC7CCCCO7)O6)CC5CCC43)O2)OC1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1960.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | (2R,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[[12-hydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]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-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C54H92O21 |
| Scaffold Graph Node Bond Level | C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCC(OC6CCCC(COC7CCCCO7)O6)CC5CCC43)O2)OC1 |
| Inchi Key | PTKYVVJAAYISRE-VXOMVRQYSA-N |
| Rotatable Bond Count | 14.0 |
| Synonyms | gypenoside vii |
| Functional Groups | CC=C(C)C, CO, CO[C@@H](C)OC |
| Compound Name | (2R,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[[12-hydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]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-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol |
| Exact Mass | 1076.61 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1076.61 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 1077.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 30.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C54H92O21/c1-23(2)12-11-16-54(10,75-49-45(67)41(63)37(59)29(73-49)22-69-47-43(65)39(61)35(57)25(4)71-47)26-13-18-53(9)33(26)27(55)20-31-51(7)17-15-32(50(5,6)30(51)14-19-52(31,53)8)74-48-44(66)40(62)36(58)28(72-48)21-68-46-42(64)38(60)34(56)24(3)70-46/h12,24-49,55-67H,11,13-22H2,1-10H3/t24-,25-,26?,27?,28-,29-,30?,31?,32?,33?,34+,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48+,49+,51?,52?,53?,54?/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@H]([C@H]([C@@H](O2)OC3CCC4(C(C3(C)C)CCC5(C4CC(C6C5(CCC6C(C)(CCC=C(C)C)O[C@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@@H]([C@@H]([C@H](O8)C)O)O)O)O)O)O)C)O)C)C)O)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
FOUND_INto/from Gynostemma Pentaphyllum (Plant) Rel Props:Reference:ISBN:9788185042138