chempirical

Somatostatin

C76H104N18O19S2CAS 38916-34-61637.90 g/mol

Open in Covalent MOL file
ONHONHONHONHSSONHONHONHONHONHONHONHH2NHNONH2NH2NHONHONH2OHOOHHOHO
AlcoholAmideCarboxylic acidDisulfideLactamPrimary amine

Properties

Molecular formula
C76H104N18O19S2
Molar mass
1637.90 g/mol
Exact mass
1636.7167 Da
logP
-4.91Crippen estimate
Polar surface area
613.2 Ų
H-bond donors / acceptors
22 / 23
Rotatable bonds
26
Stereocentres
R, S, S, S, S, R, R, S, S, S, S, S, S, S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
38916-34-6
SMILES
C[C@H]([C@H]1C(=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)N[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=CC=C4)CC5=CC=CC=C5)CC(=O)N)CCCCN)NC(=O)CNC(=O)[C@H](C)N)C(=O)O)CO)[C@@H](C)O)CC6=CC=CC=C6)O
InChIKey
NHXLMOGPVYXJNR-ATOGVRKGSA-N
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names
  • 15-28-Somatostatin-28

Work with Somatostatin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Somatostatin51110-01-1Stereo not defined

Similar compounds

Charybdotoxin95751-30-762 % similar Teduglutide197922-42-256 % similar Vapreotide103222-11-355 % similar Glucagon16941-32-555 % similar Nociceptin170713-75-455 % similar Acetyl decapeptide-3935288-50-954 % similar H-Ala-gln-asp-phe-val-gln-trp-leu-met-asn-thr-oh64790-15-454 % similar Albiglutide782500-75-854 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook