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960132-48-3 molecular structure
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5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(29-amino-3,6,9,12,15,18,21,24,27-nonaoxanonacosan-1-yl)pentanamide

ChemBase ID: 141713
Molecular Formular: C30H58N4O11S
Molecular Mass: 682.86672
Monoisotopic Mass: 682.3822797
SMILES and InChIs

SMILES:
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN)NC(=O)N2
Canonical SMILES:
NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
InChI:
InChI=1S/C30H58N4O11S/c31-5-7-37-9-11-39-13-15-41-17-19-43-21-23-45-24-22-44-20-18-42-16-14-40-12-10-38-8-6-32-28(35)4-2-1-3-27-29-26(25-46-27)33-30(36)34-29/h26-27,29H,1-25,31H2,(H,32,35)(H2,33,34,36)/t26-,27-,29-/m0/s1
InChIKey:
UHIKHSATVJGWOI-YCVJPRETSA-N

Cite this record

CBID:141713 http://www.chembase.cn/molecule-141713.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(29-amino-3,6,9,12,15,18,21,24,27-nonaoxanonacosan-1-yl)pentanamide
IUPAC Traditional name
5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-(29-amino-3,6,9,12,15,18,21,24,27-nonaoxanonacosan-1-yl)pentanamide
Synonyms
Biotin-PEG amine (n = 8)
O-(2-Aminoethyl)-O′-[2-(biotinylamino)ethyl]octaethylene glycol
生物素-PEG 胺(聚合度为 8)
O-(2-氨基乙基)-O′-[2-(生物素基氨基)乙基]八聚乙二醇
CAS Number
960132-48-3
MDL Number
MFCD08274600
PubChem SID
162235947
PubChem CID
71310688

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
689882 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310688 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.490774  H Acceptors 12 
H Donor LogD (pH = 5.5) -4.4667106 
LogD (pH = 7.4) -3.4910176  Log P -1.4836063 
Molar Refractivity 174.1111 cm3 Polarizability 69.08595 Å3
Polar Surface Area 179.32 Å2 Rotatable Bonds 34 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥95% (oligomer purity) expand Show data source
Mol. Weight
average Mn 700 expand Show data source
Empirical Formula (Hill Notation)
C30H58N4O11S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 689882 external link
Packaging
100 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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