| CAS Number | 717132-49-5 |
| Catalog Number | AG003QPY(AGN-PC-0TZ3GR) |
| Chemical Name | Gal[246Bn]beta(1-4)Glc[236Bn]-beta-MP |
| IUPAC Name | (2S,3S,4S,5R,6S)-2-[(2S,3R,4S,5S,6S)-6-(4-methoxyphenoxy)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-ol |
| InChI | InChI=1S/C61H64O12/c1-63-50-32-34-51(35-33-50)70-61-59(69-41-49-30-18-7-19-31-49)58(68-40-48-28-16-6-17-29-48)56(53(72-61)43-65-37-45-22-10-3-11-23-45)73-60-57(67-39-47-26-14-5-15-27-47)54(62)55(66-38-46-24-12-4-13-25-46)52(71-60)42-64-36-44-20-8-2-9-21-44/h2-35,52-62H,36-43H2,1H3/t52-,53-,54-,55-,56+,57-,58-,59-,60-,61+/m0/s1 |
| InChI Key | CJVYJAHFFHWMAB-FKMGSUDKSA-N |
| MDL Number | MFCD11112176 |
| Molecular Formula | C61H64O12 |
| Molecular Weight | 989.1537 |
| SMILES | COC1=CC=C(O[C@@H]2O[C@H](COCC3=CC=CC=C3)[C@@H](O[C@@H]3O[C@H](COCC4=CC=CC=C4)[C@H](OCC4=CC=CC=C4)[C@H](O)[C@H]3OCC3=CC=CC=C3)[C@H](OCC3=CC=CC=C3)[C@H]2OCC2=CC=CC=C2)C=C1 |
| Synonyms | Gal[246Bn]beta(1-4)Glc[236Bn]-beta-MP,
717132-49-5,
LacMP 3'-OH, per OBn,
DTXSID70693680,
4-Methoxyphenyl 4-O-(2,4,6-Tri-O-benzyl-beta-D-galactopyranosyl)-2,3,6-tri-O-benzyl-beta-D-glucopyranoside,
MFCD11112176,
M1727,
4-Methoxyphenyl 2,3,6-tri-O-benzyl-4-O-(2,4,6-tri-O-benzyl-alpha-L-allopyranosyl)-alpha-L-gulopyranoside,
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| Complexity | 1450 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 10 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 988.44g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 73 |
| Hydrogen Bond Acceptor Count | 12 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 989.171g/mol |
| Monoisotopic Mass | 988.44g/mol |
| Rotatable Bond Count | 25 |
| Topological Polar Surface Area | 122A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 9.2 |
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Certificate of Analysis
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