Leuprolide acetate

C₆₁H₈₈N₁₆O₁₄CAS 74381-53-61269.47 g/mol

Open in Covalent MOL file

Alcohol Amide Carboxylic acid Guanidine Lactam Phenol

Properties

Molecular formula: C₆₁H₈₈N₁₆O₁₄
Molar mass: 1269.47 g/mol
Exact mass: 1268.6666 Da
logP: -1.35Crippen estimate
Polar surface area: 468.8 Å²
H-bond donors / acceptors: 16 / 15
Rotatable bonds: 32
Stereocentres: S, S, S, R, S, S, S, S, Sin SMILES atom order

Hazards

Danger

H317 May cause an allergic skin reaction30.6% of notifiers
H332 Harmful if inhaled30.6% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled30.6% of notifiers
H360 May damage fertility or the unborn child100% of notifiers

Aggregated from 62 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P233, P260, P261, P271, P272, P280, P284, P302+P352, P304+P340, P317, P318, P321, P333+P317, P342+P316, P362+P364, P403, P405, P501

Identifiers

CAS number

74381-53-6

SMILES

CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=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

RGLRXNKKBLIBQS-XNHQSDQCSA-N

InChI

InChI=1S/C59H84N16O12.C2H4O2/c1-6-63-57(86)48-14-10-22-75(48)58(87)41(13-9-21-64-59(60)61)68-51(80)42(23-32(2)3)69-52(81)43(24-33(4)5)70-53(82)44(25-34-15-17-37(77)18-16-34)71-56(85)47(30-76)74-54(83)45(26-35-28-65-39-12-8-7-11-38(35)39)72-55(84)46(27-36-29-62-31-66-36)73-50(79)40-19-20-49(78)67-40;1-2(3)4/h7-8,11-12,15-18,28-29,31-33,40-48,65,76-77H,6,9-10,13-14,19-27,30H2,1-5H3,(H,62,66)(H,63,86)(H,67,78)(H,68,80)(H,69,81)(H,70,82)(H,71,85)(H,72,84)(H,73,79)(H,74,83)(H4,60,61,64);1H3,(H,3,4)/t40-,41-,42-,43+,44-,45-,46-,47-,48-;/m0./s1

Weigh it out

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

Names and synonyms

1 names

Leuprorelin acetate

Work with Leuprolide 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 Leuprorelin53714-56-0Free 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

Deslorelin57773-65-695 % similar Fertirelin38234-21-891 % similar Lecirelin61012-19-988 % similar Buserelin57982-77-186 % similar Triptorelin57773-63-486 % similar Gonadorelin33515-09-283 % similar Histrelin76712-82-882 % similar Nafarelin76932-56-480 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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