chempirical

Triptorelin

C64H82N18O13CAS 57773-63-41311.47 g/mol

Open in Covalent MOL file
ONHNH2NNH2ONONHOH2NNHONHNHOOHNHOOHHNONHHNONHNHNOONH
AlcoholAmideGuanidineLactamPhenol

Properties

Molecular formula
C64H82N18O13
Molar mass
1311.47 g/mol
Exact mass
1310.6309 Da
logP
-2.29Crippen estimate
Polar surface area
490.4 Ų
H-bond donors / acceptors
17 / 15
Rotatable bonds
33
Stereocentres
S, S, S, R, S, S, S, S, Sin SMILES atom order

Hazards

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

Identifiers

CAS number
57773-63-4
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)[C@@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CC7=CN=CN7)NC(=O)[C@@H]8CCC(=O)N8
InChIKey
VXKHXGOKWPXYNA-PGBVPBMZSA-N
InChI
InChI=1S/C64H82N18O13/c1-34(2)23-46(56(88)75-45(13-7-21-69-64(66)67)63(95)82-22-8-14-52(82)62(94)72-31-53(65)85)76-58(90)48(25-36-28-70-42-11-5-3-9-40(36)42)78-57(89)47(24-35-15-17-39(84)18-16-35)77-61(93)51(32-83)81-59(91)49(26-37-29-71-43-12-6-4-10-41(37)43)79-60(92)50(27-38-30-68-33-73-38)80-55(87)44-19-20-54(86)74-44/h3-6,9-12,15-18,28-30,33-34,44-52,70-71,83-84H,7-8,13-14,19-27,31-32H2,1-2H3,(H2,65,85)(H,68,73)(H,72,94)(H,74,86)(H,75,88)(H,76,90)(H,77,93)(H,78,89)(H,79,92)(H,80,87)(H,81,91)(H4,66,67,69)/t44-,45-,46-,47-,48+,49-,50-,51-,52-/m0/s1

Weigh it out

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

Work with Triptorelin

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.

Triptorelin acetate140194-24-7Salt

Similar compounds

Gonadorelin33515-09-297 % similar Nafarelin76932-56-493 % similar Gonadorelin acetate34973-08-592 % similar Leuprorelin53714-56-090 % similar Deslorelin57773-65-690 % similar Fertirelin38234-21-890 % similar Leuprolide acetate74381-53-686 % similar Lecirelin61012-19-984 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook