(3S)-O-(N-Methoxy-N-D-glucosylglycyl)betulinic acid
PubChem CID: 118701750
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| Compound Synonyms | (3S)-O-(N-Methoxy-N-D-glucosylglycyl)betulinic acid, (1R,3aS,5aR,5bR,9S,11aR)-1-isopropenyl-9-[2-[methoxy-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]amino]acetyl]oxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic aci |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 |
| Np Classifier Class | Lupane triterpenoids |
| Deep Smiles | OC[C@H]OCNCC=O)O[C@H]CC[C@]CC6C)C))CC[C@@]C6CCC[C@@]6C)CC[C@@]C6CCC5))C=C)C))))C=O)O))))))))))C)))))C))))))))OC)))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 50.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(CNC1CCCCO1)OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3aS,5aR,5bR,9S,11aR)-9-[2-[methoxy-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]acetyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C39H63NO10 |
| Scaffold Graph Node Bond Level | O=C(CNC1CCCCO1)OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 |
| Inchi Key | KRCLQJBBBGFWTC-DNSONDRFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | d-glucoside |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CC(=O)O, CC(=O)OC, CO, CON(C)C(C)OC |
| Compound Name | (3S)-O-(N-Methoxy-N-D-glucosylglycyl)betulinic acid |
| Exact Mass | 705.445 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 705.445 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 705.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C39H63NO10/c1-21(2)22-11-16-39(34(46)47)18-17-37(6)23(29(22)39)9-10-26-36(5)14-13-27(35(3,4)25(36)12-15-38(26,37)7)50-28(42)19-40(48-8)33-32(45)31(44)30(43)24(20-41)49-33/h22-27,29-33,41,43-45H,1,9-20H2,2-8H3,(H,46,47)/t22?,23?,24-,25?,26?,27+,29?,30-,31+,32-,33?,36+,37-,38-,39+/m1/s1 |
| Smiles | CC(=C)C1CC[C@]2(C1C3CCC4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CN(C6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC)C)C(=O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
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