Ganirelix acetate

C84H121ClN18O17CAS 123246-29-71690.45 g/mol

Open in Covalent MOL file
HNNONHONHNNHHNONOHNOH2NHNOOHHNOOHNHONHNOClHNOHNONHOOHOOH
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

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
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

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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

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.

Acetic acid64-19-7Free acid (2H3)Acetic (2H)acid1186-52-3Free acid, labelled Potassium acetate127-08-2Salt Aluminium diacetate142-03-0Salt Calcium acetate62-54-4Salt Copper(II) acetate142-71-2Salt Mercury(II) acetate1600-27-7Salt Lead(II) acetate301-04-2Salt Aluminium triacetate139-12-8Salt 4-Aminophenylmercuric acetate6283-24-5Salt Basic lead acetate1335-32-6Salt Cobalt(II) acetate71-48-7Salt

Similar compounds

Antide112568-12-473 % similar Abarelix183552-38-772 % similar Degarelix214766-78-664 % similar Nafarelin76932-56-448 % similar Leuprorelin53714-56-047 % similar Deslorelin57773-65-647 % similar Fertirelin38234-21-846 % similar Lecirelin61012-19-945 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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