(2S,3S,4S,5R)-benzyl 5-(benzoyloxy)-6-((2S,3R,4R,5S,6R)-2-((2S,3S,4S,5R,6S)-5-(benzoyloxy)-4-(benzyloxy)-2-(benzyloxycarbonyl)-6-(4-methoxyphenoxy)tetrahydro-2H-pyran-3-yloxy)-5-(dihydroxyhydrosulfinyloxy)-6-((dihydroxyhydrosulfinyloxy)methyl)-3-(2,2,2-trifluoroacetamido)tetrahydro-2H-pyran-4-yloxy)-4-(benzyloxy)-3-((3R,4R,5S,6R)-5-(dihydroxyhydrosulfinyloxy)-6-((dihydroxyhydrosulfinyloxy)methyl)-4-(4-oxopentanoyloxy)-3-(2,2,2-trifluoroacetamido)tetrahydro-2H-pyran-2-yloxy)tetrahydro-2H-pyran-2-carboxylate

ID: ALA4202957

PubChem CID: 145977503

Max Phase: Preclinical

Molecular Formula: C82H82F6N2O40S4

Molecular Weight: 1977.79

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(O[C@@H]2O[C@H](C(=O)OCc3ccccc3)[C@@H](O[C@@H]3O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](O[C@@H]4O[C@H](C(=O)OCc5ccccc5)[C@@H](O[C@@H]5O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OC(=O)CCC(C)=O)[C@H]5NC(=O)C(F)(F)F)[C@H](OCc5ccccc5)[C@H]4OC(=O)c4ccccc4)[C@H]3NC(=O)C(F)(F)F)[C@H](OCc3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1

Standard InChI:  InChI=1S/C82H82F6N2O40S4/c1-45(91)33-38-56(92)121-61-57(89-79(97)81(83,84)85)75(119-54(43-116-131(99,100)101)59(61)129-133(105,106)107)125-66-64(113-40-47-23-11-4-12-24-47)70(123-72(94)51-31-19-8-20-32-51)78(128-68(66)74(96)115-42-49-27-15-6-16-28-49)124-62-58(90-80(98)82(86,87)88)76(120-55(44-117-132(102,103)104)60(62)130-134(108,109)110)126-65-63(112-39-46-21-9-3-10-22-46)69(122-71(93)50-29-17-7-18-30-50)77(118-53-36-34-52(111-2)35-37-53)127-67(65)73(95)114-41-48-25-13-5-14-26-48/h3-32,34-37,54-55,57-70,75-78H,33,38-44H2,1-2H3,(H,89,97)(H,90,98)(H,99,100,101)(H,102,103,104)(H,105,106,107)(H,108,109,110)/t54-,55-,57-,58-,59-,60-,61-,62-,63+,64+,65+,66+,67+,68+,69-,70-,75+,76+,77-,78-/m1/s1

Standard InChI Key:  XKEXVTJGQUDQCT-IDSWEHGRSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4202957

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1977.79

Molecular Weight (Monoisotopic): 1976.3231

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Maza S, Gandia-Aguado N, de Paz JL, Nieto PM..  (2018)  Fluorous-tag assisted synthesis of a glycosaminoglycan mimetic tetrasaccharide as a high-affinity FGF-2 and midkine ligand.,  26  (5): [PMID:29409708] [10.1016/j.bmc.2018.01.022]

Source

Source(1):

• Scientific Literature