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.

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-[(2R,3S)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-5-methoxyphenoxy]oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate

PubChem CID: 162818237

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

ℹ️ Click here to know more about the properties
Topological Polar Surface Area 203.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 48.0
Isotope Atom Count 0.0
Molecular Complexity 1000.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 7.0
Iupac Name [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-[(2R,3S)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-5-methoxyphenoxy]oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate
Prediction Hob 0.0
Xlogp 1.6
Molecular Formula C34H40O14
Prediction Swissadme 0.0
Inchi Key HPTQLXGESSKDRM-WZXRTTMRSA-N
Fcsp3 0.4411764705882353
Logs -4.113
Rotatable Bond Count 14.0
Logd 2.359
Compound Name [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-[(2R,3S)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-5-methoxyphenoxy]oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate
Prediction Hob Swissadme 0.0
Exact Mass 672.242
Formal Charge 0.0
Monoisotopic Mass 672.242
Hydrogen Bond Acceptor Count 14.0
Molecular Weight 672.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 0.0
Esol -4.359515999999999
Inchi InChI=1S/C34H40O14/c1-42-20-11-19(31-23(15-36)22-9-17(5-4-8-35)10-26(44-3)32(22)48-31)12-21(14-20)46-34-30(40)29(39)28(38)27(47-34)16-45-33(41)18-6-7-24(37)25(13-18)43-2/h6-7,9-14,23,27-31,34-40H,4-5,8,15-16H2,1-3H3/t23-,27-,28-,29+,30-,31+,34-/m1/s1
Smiles COC1=CC(=CC(=C1)[C@H]2[C@@H](C3=C(O2)C(=CC(=C3)CCCO)OC)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C5=CC(=C(C=C5)O)OC)O)O)O
Nring 5.0
Defined Bond Stereocenter Count 0.0

Back to Browse   Back to Home