(2R,3S,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[2-hydroxy-4,4,8,10,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
PubChem CID: 21550363
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 278.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCC(CCC3CCC4C3CCC3C5CCC(CC6CCCCC6)CC5CCC43)C2)CC1 |
| Np Classifier Class | Dammarane and Protostane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]OCCO)CCCC6C)C))CCCC6CCCC6C)CCC5CO[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))))))CCC=CC)C)))))C))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 65.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCC(OC6CCCCO6)CC5CCC43)O2)OC1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1660.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (2R,3S,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[2-hydroxy-4,4,8,10,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C48H82O17 |
| Scaffold Graph Node Bond Level | C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCC(OC6CCCCO6)CC5CCC43)O2)OC1 |
| Inchi Key | OYQJMHPQZBESFW-XFBVALSNSA-N |
| Rotatable Bond Count | 12.0 |
| Synonyms | gypenoside lxxiii |
| Functional Groups | CC=C(C)C, CO, CO[C@@H](C)OC |
| Compound Name | (2R,3S,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[2-hydroxy-4,4,8,10,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol |
| Exact Mass | 930.555 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 930.555 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 931.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C48H82O17/c1-22(2)11-10-16-48(9,65-43-39(59)36(56)33(53)28(63-43)21-60-41-37(57)34(54)31(51)23(3)61-41)25-14-17-46(7)24(25)12-13-30-45(6)19-26(50)40(44(4,5)29(45)15-18-47(30,46)8)64-42-38(58)35(55)32(52)27(20-49)62-42/h11,23-43,49-59H,10,12-21H2,1-9H3/t23-,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@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(C)(CCC=C(C)C)C3CCC4(C3CCC5C4(CCC6C5(CC(C(C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)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