Gonadorelin

C55H75N17O13CAS 33515-09-21182.31 g/mol

Open in Covalent MOL file
OHNNNH2NH2ONONHOH2NNHONHOOHHNOOHHNONHNHONNHNHOONH
AlcoholAmideGuanidineLactamPhenol

Properties

Molecular formula
C55H75N17O13
Molar mass
1182.31 g/mol
Exact mass
1181.5730 Da
logP
-4.39Crippen estimate
Polar surface area
474.6 Ų
H-bond donors / acceptors
16 / 15
Rotatable bonds
31
Stereocentres
S, S, S, S, S, S, S, Sin SMILES atom order

Hazards

Danger
Health Hazard (GHS08)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P280, P318, P405, P501

Identifiers

CAS number
33515-09-2
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
InChIKey
XLXSAKCOAKORKW-AQJXLSMYSA-N
InChI
InChI=1S/C55H75N17O13/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/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)/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

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.

Gonadorelin acetate34973-08-5Salt

Similar compounds

Triptorelin57773-63-497 % similar Triptorelin acetate140194-24-792 % similar Fertirelin38234-21-892 % similar Nafarelin76932-56-491 % similar Leuprorelin53714-56-088 % similar Deslorelin57773-65-688 % similar Leuprolide acetate74381-53-683 % similar Lecirelin61012-19-982 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook