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([ring-D₅]Phe⁶) -Somatostatin-14

CAT: 0121-4072026.0001Size: 1 mgDry Ice: NoHazardous: No
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CAS Number
1926163-72-5
Specifications
H-7246.0001
Synonyms
([ring-D₅]Phe⁶) -Somatotropin Release-Inhibiting Factor ([ring-D₅]Phe⁶) -SRIF ([ring-D₅]Phe⁶) -SRIF-14
Sequence
H-Ala-Gly-Cys-Lys-Asn-[ring-D₅]Phe-Phe-Trp-Lys-Thr-Phe-Thr-Ser-Cys-OH
Molecular Formula
C₇₆H₉₉D₅N₁₈O₁₉S₂
Molecular Weight
1642.94
Shipping Conditions
Ambient Temperature
Storage Temperature
< -15°C

Chemical Information

([ring-D5]Phe6)-Somatostatin-14
CAS Number1926163-72-5
PubChem CID131698132
IUPAC Name(4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-31-(2-amino-2-oxoethyl)-37-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-13,25-dibenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-28-[(2,3,4,5,6-pentadeuteriophenyl)methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carboxylic acid
Molecular FormulaC76H104N18O19S2
Molecular Weight1642.9
XLogP-3.1
Topological Polar Surface Area664
Hydrogen Bond Donor Count22
Hydrogen Bond Acceptor Count24
Rotatable Bond Count26
Heavy Atom Count115
Formal Charge0
Complexity3240
SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])C[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)CCCCN)NC(=O)CNC(=O)[C@H](C)N)C(=O)O)CO)[C@@H](C)O)CC3=CC=CC=C3)[C@@H](C)O)CCCCN)CC4=CNC5=CC=CC=C54)CC6=CC=CC=C6)[2H])[2H]
InChI
InChI=1S/C76H104N18O19S2/c1-41(79)64(100)82-37-61(99)83-58-39-114-115-40-59(76(112)113)92-72(108)57(38-95)91-75(111)63(43(3)97)94-71(107)54(33-46-23-11-6-12-24-46)90-74(110)62(42(2)96)93-66(102)51(28-16-18-30-78)84-69(105)55(34-47-36-81-49-26-14-13-25-48(47)49)88-68(104)53(32-45-21-9-5-10-22-45)86-67(103)52(31-44-19-7-4-8-20-44)87-70(106)56(35-60(80)98)89-65(101)50(85-73(58)109)27-15-17-29-77/h4-14,19-26,36,41-43,50-59,62-63,81,95-97H,15-18,27-35,37-40,77-79H2,1-3H3,(H2,80,98)(H,82,100)(H,83,99)(H,84,105)(H,85,109)(H,86,103)(H,87,106)(H,88,104)(H,89,101)(H,90,110)(H,91,111)(H,92,108)(H,93,102)(H,94,107)(H,112,113)/t41-,42+,43+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,62-,63-/m0/s1/i4D,7D,8D,19D,20D
InChIKey
NHXLMOGPVYXJNR-MUNONYASSA-N
Chemical Structure
2D Structure
2D structure of ([ring-D5]Phe6)-Somatostatin-14
CAS: 1926163-72-5
CID: 131698132
Formula: C76H104N18O19S2
MW: 1642.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1642.9
XLogP3-3.1
Hydrogen Bond Donor Count22
Hydrogen Bond Acceptor Count24
Rotatable Bond Count26
Exact Mass1641.74803924
Monoisotopic Mass1641.74803924
Topological Polar Surface Area664 Ų
Heavy Atom Count115
Formal Charge0
Complexity3240
Isotope Atom Count5
Defined Atom Stereocenter Count15
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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