Axareotide

CAT: 0931-TP3807-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0931-TP3807-01Size:10 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

2126833-17-6

Target

Somatostatin

Related Pathways

GPCR/G Protein

Bioactivity

Axareotide is an analog of somatostatin (Somatostatin) .

Smiles

C([C@H]1NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](NC([C@H](CC3=CC=C(Cl)C=C3)N)=O)CSSC[C@@H](C(N[C@H](CC4=CC=C(O)C=C4)C(N)=O)=O)NC(=O)[C@]([C@@H](C)O)(NC(=O)[C@H](CCCCNC)NC1=O)[H])C5=CC=C(C(N)=O)C=C5

Molecular Formula

C54H68ClN11O12S2

Molecular Weight

1162.77

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Axareotide

CAS Number	2126833-17-6
PubChem CID	130323078
IUPAC Name	(4R,7S,10S,13R,16S,19S)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-13-[(4-carbamoylphenyl)methyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-10-[4-(methylamino)butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
Molecular Formula	C54H68ClN11O12S2
Molecular Weight	1162.8
XLogP	1.9
Topological Polar Surface Area	439
Hydrogen Bond Donor Count	14
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	20
Heavy Atom Count	80
Formal Charge	0
Complexity	2060

SMILES

C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCNC)CC2=CC=C(C=C2)C(=O)N)CC3=CC=C(C=C3)O)NC(=O)[C@H](CC4=CC=C(C=C4)Cl)N)C(=O)N[C@H](CC5=CC=C(C=C5)O)C(=O)N)O

InChI

InChI=1S/C54H68ClN11O12S2/c1-29(67)45-54(78)65-44(52(76)61-40(47(58)71)24-32-10-18-36(68)19-11-32)28-80-79-27-43(64-48(72)38(56)23-30-8-16-35(55)17-9-30)53(77)63-42(26-33-12-20-37(69)21-13-33)51(75)62-41(25-31-6-14-34(15-7-31)46(57)70)50(74)60-39(49(73)66-45)5-3-4-22-59-2/h6-21,29,38-45,59,67-69H,3-5,22-28,56H2,1-2H3,(H2,57,70)(H2,58,71)(H,60,74)(H,61,76)(H,62,75)(H,63,77)(H,64,72)(H,65,78)(H,66,73)/t29-,38+,39+,40-,41-,42+,43-,44+,45+/m1/s1

InChIKey

FJCZQLMZHSYIAI-QFQKUWOTSA-N

Chemical Structure

2D Structure

CAS: 2126833-17-6

CID: 130323078

Formula: C54H68ClN11O12S2

MW: 1162.8

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1162.8
XLogP3	1.9
Hydrogen Bond Donor Count	14
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	20
Exact Mass	1161.4178867
Monoisotopic Mass	1161.4178867
Topological Polar Surface Area	439 Å²
Heavy Atom Count	80
Formal Charge	0
Complexity	2060
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
HY-P11234	Axareotide

Axareotide

Chemical Information

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