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DOTATATE 1mg

CAT: 0628-A22864-1Size: 1 mgDry Ice: NoHazardous: No
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CAS Number
177943-88-3

Chemical Information

Dotatate
CAS Number177943-88-3
PubChem CID11170867
IUPAC Name(2S,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-[[(2R)-3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid
Molecular FormulaC65H90N14O19S2
Molecular Weight1435.6
XLogP-9.3
Topological Polar Surface Area548
Hydrogen Bond Donor Count17
Hydrogen Bond Acceptor Count26
Rotatable Bond Count26
Heavy Atom Count100
Formal Charge0
Complexity2700
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]([C@@H](C)O)C(=O)O)O
InChI
InChI=1S/C65H90N14O19S2/c1-38(80)56-64(96)73-51(63(95)75-57(39(2)81)65(97)98)37-100-99-36-50(72-59(91)47(28-40-10-4-3-5-11-40)68-52(83)32-76-20-22-77(33-53(84)85)24-26-79(35-55(88)89)27-25-78(23-21-76)34-54(86)87)62(94)70-48(29-41-15-17-43(82)18-16-41)60(92)71-49(30-42-31-67-45-13-7-6-12-44(42)45)61(93)69-46(58(90)74-56)14-8-9-19-66/h3-7,10-13,15-18,31,38-39,46-51,56-57,67,80-82H,8-9,14,19-30,32-37,66H2,1-2H3,(H,68,83)(H,69,93)(H,70,94)(H,71,92)(H,72,91)(H,73,96)(H,74,90)(H,75,95)(H,84,85)(H,86,87)(H,88,89)(H,97,98)/t38-,39-,46+,47-,48+,49-,50+,51+,56+,57+/m1/s1
InChIKey
QVFLVLMYXXNJDT-CSBVGUNJSA-N
Chemical Structure
2D Structure
2D structure of Dotatate
CAS: 177943-88-3
CID: 11170867
Formula: C65H90N14O19S2
MW: 1435.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1435.6
XLogP3-9.3
Hydrogen Bond Donor Count17
Hydrogen Bond Acceptor Count26
Rotatable Bond Count26
Exact Mass1434.59480904
Monoisotopic Mass1434.59480904
Topological Polar Surface Area548 Ų
Heavy Atom Count100
Formal Charge0
Complexity2700
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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