(2R,3S,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(14R)-12-hydroxy-10-(hydroxymethyl)-4,4,8,14-tetramethyl-17-[(2S)-6-methyl-2-[(2S,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-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
PubChem CID: 21550362
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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(CCC2CCCC(CC3CCC4C(CCC5C6CCC(CCC7CCCCC7)C6CCC45)C3)C2)CC1 |
| Np Classifier Class | Dammarane and Protostane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@]CCC[C@@]C5CO)CCC6C)CCCC6CO))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)))))CCC=CC)C)))))C)))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 66.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OCC2CCCC(OC3CCC4C(CCC5C6CCC(COC7CCCCO7)C6CCC45)C3)O2)OC1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1680.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | (2R,3S,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(14R)-12-hydroxy-10-(hydroxymethyl)-4,4,8,14-tetramethyl-17-[(2S)-6-methyl-2-[(2S,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-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C48H82O18 |
| Scaffold Graph Node Bond Level | C1CCC(OCC2CCCC(OC3CCC4C(CCC5C6CCC(COC7CCCCO7)C6CCC45)C3)O2)OC1 |
| Inchi Key | ZVPGJILNRVROHY-GJXXUHRJSA-N |
| Rotatable Bond Count | 13.0 |
| Synonyms | gypenoside lxxii |
| 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,6R)-3,4,5-trihydroxy-6-[[(14R)-12-hydroxy-10-(hydroxymethyl)-4,4,8,14-tetramethyl-17-[(2S)-6-methyl-2-[(2S,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-3-yl]oxy]oxan-2-yl]methoxy]oxane-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 | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C48H82O18/c1-22(2)10-9-14-47(8,66-43-40(60)36(56)33(53)26(19-49)63-43)24-11-15-46(7)31(24)25(51)18-29-45(46,6)16-12-28-44(4,5)30(13-17-48(28,29)21-50)65-42-39(59)37(57)34(54)27(64-42)20-61-41-38(58)35(55)32(52)23(3)62-41/h10,23-43,49-60H,9,11-21H2,1-8H3/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)OC3CCC4(C(C3(C)C)CCC5(C4CC(C6[C@]5(CCC6[C@](C)(CCC=C(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)C)CO)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