DBCO-NHCO-PEG5-acid

CAT: 0926-VZC89946Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0926-VZC89946Size:250 mg

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CAS Number

1870899-46-9

MDL Number

MFCD28334546

Smiles

C1C2=CC=CC=C2C#CC3=CC=CC=C3N1C (=O) CCNC (=O) CCOCCOCCOCCOCCOCCC (=O) O

Molecular Formula

C32H40N2O9

Molecular Weight

596.7 g/mol

Controlled

Chemical Information

DBCO-NHCO-PEG5-acid

CAS Number	1870899-46-9
PubChem CID	86580457
IUPAC Name	3-[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]ethoxy]propanoic acid
Molecular Formula	C32H40N2O9
Molecular Weight	596.7
XLogP	0.8
Topological Polar Surface Area	133
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	21
Heavy Atom Count	43
Formal Charge	0
Complexity	902

SMILES

C1C2=CC=CC=C2C#CC3=CC=CC=C3N1C(=O)CCNC(=O)CCOCCOCCOCCOCCOCCC(=O)O

InChI

InChI=1S/C32H40N2O9/c35-30(12-15-39-17-19-41-21-23-43-24-22-42-20-18-40-16-13-32(37)38)33-14-11-31(36)34-25-28-7-2-1-5-26(28)9-10-27-6-3-4-8-29(27)34/h1-8H,11-25H2,(H,33,35)(H,37,38)

InChIKey

IBWIRDQMNBYUPH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1870899-46-9

CID: 86580457

Formula: C32H40N2O9

MW: 596.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	596.7
XLogP3	0.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	21
Exact Mass	596.27338086
Monoisotopic Mass	596.27338086
Topological Polar Surface Area	133 Å²
Heavy Atom Count	43
Formal Charge	0
Complexity	902
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
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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572253	DBCO-NHCO-PEG5-acid
T15065-01	DBCO-NHCO-PEG5-NHS ester
T15061-01	DBCO-NHCO-PEG4-acid
T17773-01	DBCO-NHCO-PEG7-acid
T17768-01	DBCO-NHCO-PEG3-acid
T17761-01	DBCO-NHCO-PEG13-acid
HY-140267-01	DBCO-PEG5-acid
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DBCO-NHCO-PEG5-acid

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