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Fluorescein Biotin (Technical Grade)

CAT: 0572-TRC-F537568-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-F537568-10MGSize:10 mg
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CAS Number
134759-22-1
Synonyms
(3aS,4S,6aR)-N-[6-[[5-[[[(3',6'-Dihydroxy-3-oxospiro[isobenzofuran-1(3H),9'-[9H]xanthen]-5-yl)amino]thioxomethyl]amino]pentyl]amino]-6-oxohexyl]hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-pentanamide; [3aS-(3aα,4β,6aα)]-N-[6-[[5-[[[(3',6'-Dihydroxy-3-oxospiro[isobenzofuran-1(3H),9'-[9H]xanthen]-5-yl)amino]thioxomethyl]amino]pentyl]amino]-6-oxohexyl]hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-pentanamide
Hazard Statement
No Data Available
Smiles
O=C1OC2(C=3C1=CC(NC(NCCCCCNC(CCCCCNC(CCCC[C@H]4[C@@]5([C@](CS4)(NC(=O)N5)[H])[H])=O)=O)=S)=CC3)C=6C(OC=7C2=CC=C(O)C7)=CC(O)=CC6
Molecular Formula
C42H50N6O8S2
Molecular Weight
831.01
InChI
InChI=1S/C42H50N6O8S2/c49-26-13-16-30-33(22-26)55-34-23-27(50)14-17-31(34)42(30)29-15-12-25(21-28(29)39(53)56-42)46-41(57)45-20-8-2-7-19-44-36(51)10-3-1-6-18-43-37(52)11-5-4-9-35-38-32(24-58-35)47-40(54)48-38/h12-17,21-23,32,35,38,49-50H,1-11,18-20,24H2,(H,43,52)(H,44,51)(H2,45,46,57)(H2,47,48,54)/t32-,35-,38-/m0/s1
Additionnal Information
IUPAC name: N-(5-(3-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)thioureido)pentyl)-6-(5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamido)hexanamide

Chemical Information

Fluorescein biotin
CAS Number134759-22-1
PubChem CID90469808
IUPAC Name6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[5-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]pentyl]hexanamide
Molecular FormulaC42H50N6O8S2
Molecular Weight831.0
XLogP4.3
Topological Polar Surface Area257
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count10
Rotatable Bond Count18
Heavy Atom Count58
Formal Charge0
Complexity1430
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCCCC(=O)NCCCCCNC(=S)NC3=CC4=C(C=C3)C5(C6=C(C=C(C=C6)O)OC7=C5C=CC(=C7)O)OC4=O)NC(=O)N2
InChI
InChI=1S/C42H50N6O8S2/c49-26-13-16-30-33(22-26)55-34-23-27(50)14-17-31(34)42(30)29-15-12-25(21-28(29)39(53)56-42)46-41(57)45-20-8-2-7-19-44-36(51)10-3-1-6-18-43-37(52)11-5-4-9-35-38-32(24-58-35)47-40(54)48-38/h12-17,21-23,32,35,38,49-50H,1-11,18-20,24H2,(H,43,52)(H,44,51)(H2,45,46,57)(H2,47,48,54)/t32-,35-,38-/m0/s1
InChIKey
MFVSXUVAYGNGJQ-INIOENKZSA-N
Chemical Structure
2D Structure
2D structure of Fluorescein biotin
CAS: 134759-22-1
CID: 90469808
Formula: C42H50N6O8S2
MW: 831.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight831.0
XLogP34.3
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count10
Rotatable Bond Count18
Exact Mass830.31315492
Monoisotopic Mass830.31315492
Topological Polar Surface Area257 Ų
Heavy Atom Count58
Formal Charge0
Complexity1430
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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