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DOTA- (Tyr³) -Octreotide

CAT: 0121-4043535.0001Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0121-4043535.0001Size:1 mg
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CAS Number
204318-14-9
Specifications
H-4136.0001
Synonyms
DOTATOC Edotreotide
Sequence
4,7,10-Tricarboxymethyl-1,4,7,10-tetraaza-cyclododecan-1-yl-acetyl-D-Phe-Cys-Tyr-D-Trp-Lys-Thr-Cys-L-threoninol
Molecular Formula
C₆₅H₉₂N₁₄O₁₈S₂
Molecular Weight
1421.66
Shipping Conditions
Ambient Temperature
Storage Temperature
< -15°C

Chemical Information

Edotreotide

Edotreotide is a chelated octreotide derivative with somatostatin activity. Edotreotide is produced by substituting tyrosine for phenylalanine at the 3 position of octreotide and chelated via dodecanetetraacetic acid (DOTA). Like octreotide, this edotreotide binds to somatostatin receptors (SSTRs), especially type 2, present on the cell membrane of many types of neuroendocrine tumors. When labeled with nuclides, edotreotide conjugates could result in tissue specific cytotoxicity.

CAS Number204318-14-9
PubChem CID158782
IUPAC Name2-[4-[2-[[(2R)-1-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Molecular FormulaC65H92N14O18S2
Molecular Weight1421.6
XLogP-7.2
Topological Polar Surface Area531
Hydrogen Bond Donor Count17
Hydrogen Bond Acceptor Count25
Rotatable Bond Count26
Heavy Atom Count99
Formal Charge0
Complexity2620
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)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)[C@@H](CC5=CC=CC=C5)NC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)N[C@H](CO)[C@@H](C)O)O
InChI
InChI=1S/C65H92N14O18S2/c1-39(81)51(36-80)72-64(96)53-38-99-98-37-52(73-60(92)48(28-41-10-4-3-5-11-41)68-54(84)32-76-20-22-77(33-55(85)86)24-26-79(35-57(89)90)27-25-78(23-21-76)34-56(87)88)63(95)70-49(29-42-15-17-44(83)18-16-42)61(93)71-50(30-43-31-67-46-13-7-6-12-45(43)46)62(94)69-47(14-8-9-19-66)59(91)75-58(40(2)82)65(97)74-53/h3-7,10-13,15-18,31,39-40,47-53,58,67,80-83H,8-9,14,19-30,32-38,66H2,1-2H3,(H,68,84)(H,69,94)(H,70,95)(H,71,93)(H,72,96)(H,73,92)(H,74,97)(H,75,91)(H,85,86)(H,87,88)(H,89,90)/t39-,40-,47+,48-,49+,50-,51-,52+,53+,58+/m1/s1
InChIKey
RZHKDBRREKOZEW-AAXZNHDCSA-N
Chemical Structure
2D Structure
2D structure of Edotreotide
CAS: 204318-14-9
CID: 158782
Formula: C65H92N14O18S2
MW: 1421.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1421.6
XLogP3-7.2
Hydrogen Bond Donor Count17
Hydrogen Bond Acceptor Count25
Rotatable Bond Count26
Exact Mass1420.61554449
Monoisotopic Mass1420.61554449
Topological Polar Surface Area531 Ų
Heavy Atom Count99
Formal Charge0
Complexity2620
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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