This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17S)-15,16-dihydroxy-3-(3-hydroxy-3-methylbutanoyl)oxy-9,13-dimethyl-4,10-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate

PubChem CID: 101659163

Connections displayed (default: 10).
Loading graph...

Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 265.0
Hydrogen Bond Donor Count 7.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CC2CC3CC(C)C(CC4CCCCC4)CC3C3CCC4CCC23C4C1
Np Classifier Class Quassinoids
Deep Smiles OC[C@H]O[C@@H]OC=C[C@@]C)[C@H][C@@H]C6=O))C))C[C@@H][C@][C@@H]6[C@@H]O)[C@H]O)[C@][C@@H]6[C@H]C=O)O%10))OC=O)CCO)C)C)))))))OC7))C=O)OC)))))))))))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 49.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level OC1CC2C3CCC4C5CC(OC6CCCCO6)C(O)CC5CC(O1)C24CO3
Classyfire Subclass Terpene lactones
Isotope Atom Count 0.0
Molecular Complexity 1430.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 16.0
Iupac Name methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17S)-15,16-dihydroxy-3-(3-hydroxy-3-methylbutanoyl)oxy-9,13-dimethyl-4,10-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp -1.4
Gsk 4 400 Rule False
Molecular Formula C32H44O17
Scaffold Graph Node Bond Level O=C1CC2C3CCC4C5C=C(OC6CCCCO6)C(=O)CC5CC(O1)C24CO3
Prediction Swissadme 0.0
Inchi Key WVPARSYXLBZOEY-TUWGSULGSA-N
Silicos It Class Soluble
Fcsp3 0.8125
Logs -2.985
Rotatable Bond Count 9.0
Logd -0.438
Synonyms yadanzioside j
Esol Class Soluble
Functional Groups CC(=O)OC, CC=C(O[C@@H](C)OC)C(C)=O, CO, COC, COC(C)=O
Compound Name methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17S)-15,16-dihydroxy-3-(3-hydroxy-3-methylbutanoyl)oxy-9,13-dimethyl-4,10-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate
Prediction Hob Swissadme 0.0
Exact Mass 700.258
Formal Charge 0.0
Monoisotopic Mass 700.258
Hydrogen Bond Acceptor Count 17.0
Molecular Weight 700.7
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 16.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -2.683059400000004
Inchi InChI=1S/C32H44O17/c1-11-12-6-15-31-10-45-32(28(42)44-5,24(31)22(26(41)48-15)49-16(34)8-29(2,3)43)25(40)21(39)23(31)30(12,4)7-13(17(11)35)46-27-20(38)19(37)18(36)14(9-33)47-27/h7,11-12,14-15,18-25,27,33,36-40,43H,6,8-10H2,1-5H3/t11-,12-,14+,15+,18+,19-,20+,21+,22+,23+,24+,25-,27+,30-,31+,32-/m0/s1
Smiles C[C@H]1[C@@H]2C[C@@H]3[C@@]45CO[C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)CC(C)(C)O)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)OC
Nring 6.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Triterpenoids