DBCO-PEG4-desthiobiotin

CAT: 0926-HGD78837-01Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0926-HGD78837-01Size:25 mg

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CAS Number

2032788-37-5

MDL Number

MFCD28334544

Smiles

CC1C (NC (=O) N1) CCCCCC (=O) NCCOCCOCCOCCOCCC (=O) NCCC (=O) N2CC3=CC=CC=C3C#CC4=CC=CC=C42

Molecular Formula

C39H53N5O8

Molecular Weight

719.9 g/mol

Controlled

Chemical Information

DBCO-PEG4-Desthiobiotin

CAS Number	2032788-37-5
PubChem CID	86580455
IUPAC Name	N-[2-[2-[2-[2-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanamide
Molecular Formula	C39H53N5O8
Molecular Weight	719.9
XLogP	1.7
Topological Polar Surface Area	157
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	24
Heavy Atom Count	52
Formal Charge	0
Complexity	1170

SMILES

C[C@H]1[C@H](NC(=O)N1)CCCCCC(=O)NCCOCCOCCOCCOCCC(=O)NCCC(=O)N2CC3=CC=CC=C3C#CC4=CC=CC=C42

InChI

InChI=1S/C39H53N5O8/c1-30-34(43-39(48)42-30)12-3-2-4-14-36(45)41-20-22-50-24-26-52-28-27-51-25-23-49-21-18-37(46)40-19-17-38(47)44-29-33-11-6-5-9-31(33)15-16-32-10-7-8-13-35(32)44/h5-11,13,30,34H,2-4,12,14,17-29H2,1H3,(H,40,46)(H,41,45)(H2,42,43,48)/t30-,34+/m0/s1

InChIKey

RLLRLVMWDMAIJT-BFGHFXMOSA-N

Chemical Structure

2D Structure

CAS: 2032788-37-5

CID: 86580455

Formula: C39H53N5O8

MW: 719.9

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	719.9
XLogP3	1.7
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	24
Exact Mass	719.38941367
Monoisotopic Mass	719.38941367
Topological Polar Surface Area	157 Å²
Heavy Atom Count	52
Formal Charge	0
Complexity	1170
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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