Gonadorelin acetate

C₅₇H₇₉N₁₇O₁₅CAS 34973-08-51242.36 g/mol

Open in Covalent MOL file

Alcohol Amide Carboxylic acid Guanidine Lactam Phenol

Properties

Molecular formula: C₅₇H₇₉N₁₇O₁₅
Molar mass: 1242.36 g/mol
Exact mass: 1241.5942 Da
logP: -4.30Crippen estimate
Polar surface area: 511.9 Å²
H-bond donors / acceptors: 17 / 16
Rotatable bonds: 31
Stereocentres: S, S, S, S, S, S, S, Sin SMILES atom order

Hazards

Danger

H317 May cause an allergic skin reaction100% of notifiers
H332 Harmful if inhaled100% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled100% of notifiers

Aggregated from 18 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P271, P272, P280, P284, P302+P352, P304+P340, P317, P321, P333+P317, P342+P316, P362+P364, P403, P501

Identifiers

CAS number

34973-08-5

SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N)NC(=O)CNC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC5=CN=CN5)NC(=O)[C@@H]6CCC(=O)N6.CC(=O)O

InChIKey

NGCGMRBZPXEPOZ-HBBGHHHDSA-N

InChI

InChI=1S/C55H75N17O13.C2H4O2/c1-29(2)19-38(49(80)67-37(9-5-17-60-55(57)58)54(85)72-18-6-10-43(72)53(84)62-25-44(56)75)66-46(77)26-63-47(78)39(20-30-11-13-33(74)14-12-30)68-52(83)42(27-73)71-50(81)40(21-31-23-61-35-8-4-3-7-34(31)35)69-51(82)41(22-32-24-59-28-64-32)70-48(79)36-15-16-45(76)65-36;1-2(3)4/h3-4,7-8,11-14,23-24,28-29,36-43,61,73-74H,5-6,9-10,15-22,25-27H2,1-2H3,(H2,56,75)(H,59,64)(H,62,84)(H,63,78)(H,65,76)(H,66,77)(H,67,80)(H,68,83)(H,69,82)(H,70,79)(H,71,81)(H4,57,58,60);1H3,(H,3,4)/t36-,37-,38-,39-,40-,41-,42-,43-;/m0./s1

Weigh it out

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

Work with Gonadorelin 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 Gonadorelin33515-09-2Free base 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

Similar compounds

Triptorelin57773-63-492 % similar Fertirelin38234-21-888 % similar Nafarelin76932-56-486 % similar Leuprorelin53714-56-083 % similar Deslorelin57773-65-683 % similar Lecirelin61012-19-978 % similar Buserelin57982-77-177 % similar Goserelin65807-02-574 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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