Goserelin acetate

C₆₁H₈₈N₁₈O₁₆CAS 145781-92-61329.49 g/mol

Open in Covalent MOL file

Alcohol Amide Carboxylic acid Ether Guanidine Lactam Phenol Urea

Properties

Molecular formula: C₆₁H₈₈N₁₈O₁₆
Molar mass: 1329.49 g/mol
Exact mass: 1328.6626 Da
logP: -3.01Crippen estimate
Polar surface area: 533.2 Å²
H-bond donors / acceptors: 18 / 17
Rotatable bonds: 31
Stereocentres: S, S, S, R, S, S, S, S, Sin SMILES atom order

Hazards

Danger

H302 Harmful if swallowed60% of notifiers
H360 May damage fertility or the unborn child40% of notifiers
H361 Suspected of damaging fertility or the unborn child60% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P264, P270, P280, P301+P317, P318, P330, P405, P501

Identifiers

CAS number

145781-92-6

SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(=O)N)NC(=O)[C@@H](COC(C)(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

IKDXDQDKCZPQSZ-JHYYTBFNSA-N

InChI

InChI=1S/C59H84N18O14.C2H4O2/c1-31(2)22-40(49(82)68-39(12-8-20-64-57(60)61)56(89)77-21-9-13-46(77)55(88)75-76-58(62)90)69-54(87)45(29-91-59(3,4)5)74-50(83)41(23-32-14-16-35(79)17-15-32)70-53(86)44(28-78)73-51(84)42(24-33-26-65-37-11-7-6-10-36(33)37)71-52(85)43(25-34-27-63-30-66-34)72-48(81)38-18-19-47(80)67-38;1-2(3)4/h6-7,10-11,14-17,26-27,30-31,38-46,65,78-79H,8-9,12-13,18-25,28-29H2,1-5H3,(H,63,66)(H,67,80)(H,68,82)(H,69,87)(H,70,86)(H,71,85)(H,72,81)(H,73,84)(H,74,83)(H,75,88)(H4,60,61,64)(H3,62,76,90);1H3,(H,3,4)/t38-,39-,40-,41-,42-,43-,44-,45+,46-;/m0./s1

Weigh it out

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

Work with Goserelin 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 Goserelin65807-02-5Free 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

Buserelin57982-77-185 % similar Leuprorelin53714-56-076 % similar Deslorelin57773-65-676 % similar Triptorelin57773-63-476 % similar Lecirelin61012-19-974 % similar Gonadorelin33515-09-274 % similar Fertirelin38234-21-873 % similar Nafarelin76932-56-471 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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