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Elvitegravir Acyl Glucuronide

CAT: 0572-TRC-E509010-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-E509010-100MGSize:100 mg
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CAS Number
870649-25-5
Synonyms
Elvitegravir Acyl Glucuronide; β-D-Glucopyranuronic acid, 1-[6-[(3-chloro-2-fluorophenyl)methyl]-1,4-dihydro-1-[(1S)-1-(hydroxymethyl)-2-methylpropyl]-7-methoxy-4-oxo-3-quinolinecarboxylate]
Hazard Statement
No Data Available
Smiles
COc1cc2N(C=C(C(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)O)C(=O)c2cc1Cc4cccc(Cl)c4F)[C@H](CO)C(C)C
Molecular Formula
C29 H31 Cl F N O11
Molecular Weight
624.008
InChI
InChI=1S/C29H31ClFNO11/c1-12(2)19(11-33)32-10-16(28(40)43-29-25(37)23(35)24(36)26(42-29)27(38)39)22(34)15-8-14(20(41-3)9-18(15)32)7-13-5-4-6-17(30)21(13)31/h4-6,8-10,12,19,23-26,29,33,35-37H,7,11H2,1-3H3,(H,38,39)/t19-,23+,24+,25-,26+,29+/m1/s1
Additionnal Information
IUPAC name: (2S,3S,4S,5R,6S)-6-[6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Shipping Conditions
Room Temperature

Chemical Information

Elvitegravir acyl glucuronide
CAS Number870649-25-5
PubChem CID57678650
IUPAC Name(2S,3S,4S,5R,6S)-6-[6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC29H31ClFNO11
Molecular Weight624.0
XLogP3.2
Topological Polar Surface Area183
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count10
Heavy Atom Count43
Formal Charge0
Complexity1060
SMILES
CC(C)[C@@H](CO)N1C=C(C(=O)C2=C1C=C(C(=C2)CC3=C(C(=CC=C3)Cl)F)OC)C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C29H31ClFNO11/c1-12(2)19(11-33)32-10-16(28(40)43-29-25(37)23(35)24(36)26(42-29)27(38)39)22(34)15-8-14(20(41-3)9-18(15)32)7-13-5-4-6-17(30)21(13)31/h4-6,8-10,12,19,23-26,29,33,35-37H,7,11H2,1-3H3,(H,38,39)/t19-,23+,24+,25-,26+,29+/m1/s1
InChIKey
WPHAZPCTEVBKES-JEPPDLIRSA-N
Chemical Structure
2D Structure
2D structure of Elvitegravir acyl glucuronide
CAS: 870649-25-5
CID: 57678650
Formula: C29H31ClFNO11
MW: 624.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight624.0
XLogP33.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count10
Exact Mass623.1569667
Monoisotopic Mass623.1569667
Topological Polar Surface Area183 Ų
Heavy Atom Count43
Formal Charge0
Complexity1060
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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