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DBCO-S-S-PEG3-biotin

CAT: 0127-BUP01241-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP01241-01Size:1 mg
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CAS Number
1430408-09-5
Purity
=95%
Smiles
C(CCC(NCCSSCCC(NCCOCCOCCOCCNC(CCCC[C@H]1[C@@]2([C@](CS1)(NC(=O)N2)[H])[H])=O)=O)=O)(=O)N3C=4C(C#CC=5C(C3)=CC=CC5)=CC=CC4

Chemical Information

DBCO-S-S-PEG3-Biotin
CAS Number1430408-09-5
PubChem CID91757910
IUPAC Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[3-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethyldisulfanyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
Molecular FormulaC42H56N6O8S3
Molecular Weight869.1
XLogP1.4
Topological Polar Surface Area252
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count27
Heavy Atom Count59
Formal Charge0
Complexity1420
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCOCCOCCOCCNC(=O)CCSSCCNC(=O)CCC(=O)N3CC4=CC=CC=C4C#CC5=CC=CC=C53)NC(=O)N2
InChI
InChI=1S/C42H56N6O8S3/c49-37(12-6-5-11-36-41-34(30-57-36)46-42(53)47-41)43-18-21-54-23-25-56-26-24-55-22-19-44-39(51)17-27-58-59-28-20-45-38(50)15-16-40(52)48-29-33-9-2-1-7-31(33)13-14-32-8-3-4-10-35(32)48/h1-4,7-10,34,36,41H,5-6,11-12,15-30H2,(H,43,49)(H,44,51)(H,45,50)(H2,46,47,53)/t34-,36-,41-/m0/s1
InChIKey
ZJVGOGQIAYMKAS-MZOCQUDTSA-N
Chemical Structure
2D Structure
2D structure of DBCO-S-S-PEG3-Biotin
CAS: 1430408-09-5
CID: 91757910
Formula: C42H56N6O8S3
MW: 869.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight869.1
XLogP31.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count27
Exact Mass868.33217629
Monoisotopic Mass868.33217629
Topological Polar Surface Area252 Ų
Heavy Atom Count59
Formal Charge0
Complexity1420
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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