| CAS Number | 1423018-01-2 |
| Catalog Number | AG001I53(AGN-PC-0WR0F3) |
| Chemical Name | (2R,3R,4S,5R,6S)-2-((Benzoyloxy)methyl)-6-(ethylthio)-4-hydroxytetrahydro-2H-pyran-3,5-diyl dibenzoate |
| EC Number | 806-753-9 |
| IUPAC Name | [(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl]methyl benzoate |
| InChI | InChI=1S/C29H28O8S/c1-2-38-29-25(37-28(33)21-16-10-5-11-17-21)23(30)24(36-27(32)20-14-8-4-9-15-20)22(35-29)18-34-26(31)19-12-6-3-7-13-19/h3-17,22-25,29-30H,2,18H2,1H3/t22-,23+,24+,25-,29+/m1/s1 |
| InChI Key | LBGUMRQZNXDISS-HGQALCJKSA-N |
| MDL Number | MFCD18643040 |
| Molecular Formula | C29H28O8S |
| Molecular Weight | 536.5928 |
| SMILES | O[C@H]1[C@@H](OC(C2=CC=CC=C2)=O)[C@@H](COC(C3=CC=CC=C3)=O)O[C@@H](SCC)[C@@H]1OC(C4=CC=CC=C4)=O |
| Synonyms | ETHYL 2,4,6-TRI-O-BENZOYL-BETA-D-THIOGALACTOPYRANOSIDE,
1423018-01-2,
KM5464,
AKOS032945502,
ZINC100229895,
DS-20142,
Ethyl thio-beta-D-galactopyranoside 2,4,6-tribenzoate,
(2R,3R,4S,5R,6S)-2-((Benzoyloxy)methyl)-6-(ethylthio)-4-hydroxytetrahydro-2H-pyran-3,5-diyl dibenzoate,
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| Complexity | 773 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 5 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 536.15g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 38 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 536.595g/mol |
| Monoisotopic Mass | 536.15g/mol |
| Rotatable Bond Count | 12 |
| Topological Polar Surface Area | 134A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 5.3 |
GHS Hazard and Precautionary Statements
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Hazard Class
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Hazard statements
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H302-H312-H332
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Packing Group
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Precautionary statements
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P280
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UN Code
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Certificate of Analysis
Lot Number