Examorelin

C47H58N12O6CAS 140703-51-1887.06 g/mol

Open in Covalent MOL file
NHONHOHNNHOHNOHNNH2OH2NHNONNHH2N
AmidePrimary amine

Properties

Molecular formula
C47H58N12O6
Molar mass
887.06 g/mol
Exact mass
886.4602 Da
logP
1.34Crippen estimate
Polar surface area
300.9 Ų
H-bond donors / acceptors
11 / 9
Rotatable bonds
23
Stereocentres
R, S, S, R, S, Sin SMILES atom order

Hazards

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

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Identifiers

CAS number
140703-51-1
SMILES
CC1=C(C2=CC=CC=C2N1)C[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@H](CC5=CC=CC=C5)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CC6=CN=CN6)N
InChIKey
RVWNMGKSNGWLOL-GIIHNPQRSA-N
InChI
InChI=1S/C47H58N12O6/c1-27-34(33-15-7-9-17-37(33)54-27)23-41(58-44(62)35(49)22-31-25-51-26-53-31)45(63)55-28(2)43(61)57-40(21-30-24-52-36-16-8-6-14-32(30)36)47(65)59-39(20-29-12-4-3-5-13-29)46(64)56-38(42(50)60)18-10-11-19-48/h3-9,12-17,24-26,28,35,38-41,52,54H,10-11,18-23,48-49H2,1-2H3,(H2,50,60)(H,51,53)(H,55,63)(H,56,64)(H,57,61)(H,58,62)(H,59,65)/t28-,35-,38-,39+,40-,41+/m0/s1

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

Names and synonyms

1 names
  • Hexarelin

Work with Examorelin

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

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Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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