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Propargyl β-D-lactoside heptaacetate

CAT: 0862-GC0453-100mgSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0862-GC0453-100mgSize:100 mg
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CAS Number
211688-85-6
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Chemical Information

Propargyl beta-D-lactopyranoside heptaacetate
CAS Number211688-85-6
PubChem CID100965958
IUPAC Name[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-prop-2-ynoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
Molecular FormulaC29H38O18
Molecular Weight674.6
XLogP-0.6
Topological Polar Surface Area221
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count18
Rotatable Bond Count20
Heavy Atom Count47
Formal Charge0
Complexity1220
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OCC#C)OC(=O)C)OC(=O)C)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C29H38O18/c1-9-10-37-28-26(43-18(7)35)25(42-17(6)34)23(21(45-28)12-39-14(3)31)47-29-27(44-19(8)36)24(41-16(5)33)22(40-15(4)32)20(46-29)11-38-13(2)30/h1,20-29H,10-12H2,2-8H3/t20-,21-,22+,23-,24+,25+,26-,27-,28-,29+/m1/s1
InChIKey
NXVPJXKDYQZVDU-IEXBOCDTSA-N
Chemical Structure
2D Structure
2D structure of Propargyl beta-D-lactopyranoside heptaacetate
CAS: 211688-85-6
CID: 100965958
Formula: C29H38O18
MW: 674.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight674.6
XLogP3-0.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count18
Rotatable Bond Count20
Exact Mass674.20581436
Monoisotopic Mass674.20581436
Topological Polar Surface Area221 Ų
Heavy Atom Count47
Formal Charge0
Complexity1220
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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BICL5074-01Propargyl beta-D-lactopyranoside heptaacetate
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