chempirical

Triptorelin acetate

C66H86N18O15CAS 140194-24-71371.53 g/mol

Open in Covalent MOL file
ONHNH2NNH2ONONHOH2NNHONHNHOOHNHOOHHNONHHNONHNHNOONHOOH
AlcoholAmideCarboxylic acidGuanidineLactamPhenol

Properties

Molecular formula
C66H86N18O15
Molar mass
1371.53 g/mol
Exact mass
1370.6520 Da
logP
-2.20Crippen estimate
Polar surface area
527.7 Ų
H-bond donors / acceptors
18 / 16
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
140194-24-7
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.CC(=O)O
InChIKey
HPPONSCISKROOD-OYLNGHKZSA-N
InChI
InChI=1S/C64H82N18O13.C2H4O2/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;1-2(3)4/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);1H3,(H,3,4)/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 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 Triptorelin57773-63-4Free base Potassium acetate127-08-2Salt Aluminium diacetate142-03-0Salt Copper(II) acetate142-71-2Salt Lead(II) acetate301-04-2Salt Calcium acetate62-54-4Salt Mercury(II) acetate1600-27-7Salt 4-Aminophenylmercuric acetate6283-24-5Salt Aluminium triacetate139-12-8Salt Basic lead acetate1335-32-6Salt

Similar compounds

Gonadorelin33515-09-292 % similar Nafarelin76932-56-488 % similar Leuprorelin53714-56-086 % similar Deslorelin57773-65-686 % similar Fertirelin38234-21-885 % similar Lecirelin61012-19-980 % similar Buserelin57982-77-178 % similar Goserelin65807-02-576 % similar

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

Elsewhere

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