Cyclosomatostatin Acetate

CAT: 0127-BUP07239-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP07239-01Size:5 mg

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CAS Number

211056-95-0

Synonyms

Cyclosomatostatin Acetate (84211-54-1 Free base)

Purity

=98%

Smiles

C[C@@H](OCC1=CC=CC=C1)[C@H]2C(NCCCCCCC(N[C@@H](CC3=CC=CC=C3)C(N[C@H](CC4=CNC5=CC=CC=C54)C(N[C@@H](CCCCN)C(N2)=O)=O)=O)=O)=O.CC(O)=O

Chemical Information

Cyclo-Somatostatin acetate

CAS Number	211056-95-0
PubChem CID	131698026
IUPAC Name	acetic acid;(3S,6S,9R,12S)-6-(4-aminobutyl)-12-benzyl-9-(1H-indol-3-ylmethyl)-3-[(1R)-1-phenylmethoxyethyl]-1,4,7,10,13-pentazacycloicosane-2,5,8,11,14-pentone
Molecular Formula	C46H61N7O8
Molecular Weight	840.0
Topological Polar Surface Area	234
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	12
Heavy Atom Count	61
Formal Charge	0
Complexity	1300

SMILES

C[C@H]([C@H]1C(=O)NCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)OCC5=CC=CC=C5.CC(=O)O

InChI

InChI=1S/C44H57N7O6.C2H4O2/c1-30(57-29-32-18-8-5-9-19-32)40-44(56)46-25-15-3-2-10-23-39(52)48-37(26-31-16-6-4-7-17-31)42(54)50-38(27-33-28-47-35-21-12-11-20-34(33)35)43(55)49-36(41(53)51-40)22-13-14-24-45;1-2(3)4/h4-9,11-12,16-21,28,30,36-38,40,47H,2-3,10,13-15,22-27,29,45H2,1H3,(H,46,56)(H,48,52)(H,49,55)(H,50,54)(H,51,53);1H3,(H,3,4)/t30-,36+,37+,38-,40+;/m1./s1

InChIKey

IJKZEUWXCAHBPS-JZXGHADUSA-N

Chemical Structure

2D Structure

CAS: 211056-95-0

CID: 131698026

Formula: C46H61N7O8

MW: 840.0

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	840.0
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	12
Exact Mass	839.45816193
Monoisotopic Mass	839.45816193
Topological Polar Surface Area	234 Å²
Heavy Atom Count	61
Formal Charge	0
Complexity	1300
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

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Catalog	Name
T21567L-01	Cyclosomatostatin Acetate
HY-P1201-01	Cyclosomatostatin
HY-P1201A	Cyclosomatostatin (TFA)
GTR19036979-01	Cyclosomatostatin TFA
BC183366-01	Cyclosomatostatin trifluoroacetate
V2124-50-01	Vitamin A Acetate (Retinol Acetate, Retinyl Acetate)
3121815	Cupric acetate (copper acetate)
RM-L052100-01	Leuprolide Acetate (Leuprorelin Acetate)
HY-166875S	Apramycin acetate-d7 (acetate)
3121685	Copper acetate (Cupic acetate)

Cyclosomatostatin Acetate

Chemical Information

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