chempirical

Ganirelix acetate

C84H121ClN18O17CAS 123246-29-71690.45 g/mol

Open in Covalent MOL file
NHNONHOHNNHNNHONONHONH2NHOHOHNOHONHONHNOClHNOHNONHOOHOOH
AlcoholAmideAryl halideCarboxylic acidGuanidinePhenol

Properties

Molecular formula
C84H121ClN18O17
Molar mass
1690.45 g/mol
Exact mass
1688.8846 Da
logP
2.45Crippen estimate
Polar surface area
526.1 Ų
H-bond donors / acceptors
18 / 18
Rotatable bonds
44
Stereocentres
R, S, S, S, R, S, S, R, R, Rin SMILES atom order

Identifiers

CAS number
123246-29-7
SMILES
CCNC(=NCCCC[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN=C(NCC)NCC)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC3=CN=CC=C3)NC(=O)[C@@H](CC4=CC=C(C=C4)Cl)NC(=O)[C@@H](CC5=CC6=CC=CC=C6C=C5)NC(=O)C)NCC.CC(=O)O.CC(=O)O
InChIKey
OVBICQMTCPFEBS-SATRDZAXSA-N
InChI
InChI=1S/C80H113ClN18O13.2C2H4O2/c1-9-84-79(85-10-2)88-38-17-15-24-60(70(104)94-62(41-49(5)6)71(105)93-61(25-16-18-39-89-80(86-11-3)87-12-4)78(112)99-40-20-26-68(99)77(111)90-50(7)69(82)103)92-73(107)64(44-53-30-35-59(102)36-31-53)97-76(110)67(48-100)98-75(109)66(46-55-21-19-37-83-47-55)96-74(108)65(43-52-28-33-58(81)34-29-52)95-72(106)63(91-51(8)101)45-54-27-32-56-22-13-14-23-57(56)42-54;2*1-2(3)4/h13-14,19,21-23,27-37,42,47,49-50,60-68,100,102H,9-12,15-18,20,24-26,38-41,43-46,48H2,1-8H3,(H2,82,103)(H,90,111)(H,91,101)(H,92,107)(H,93,105)(H,94,104)(H,95,106)(H,96,108)(H,97,110)(H,98,109)(H2,84,85,88)(H2,86,87,89);2*1H3,(H,3,4)/t50-,60-,61+,62+,63-,64+,65-,66-,67+,68+;;/m1../s1

Weigh it out

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

Work with Ganirelix acetate

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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