Lecirelin

C₅₉H₈₄N₁₆O₁₂CAS 61012-19-91209.42 g/mol

Open in Covalent MOL file

Alcohol Amide Guanidine Lactam Phenol

Properties

Molecular formula: C₅₉H₈₄N₁₆O₁₂
Molar mass: 1209.42 g/mol
Exact mass: 1208.6455 Da
logP: -1.44Crippen estimate
Polar surface area: 431.5 Å²
H-bond donors / acceptors: 15 / 14
Rotatable bonds: 30
Stereocentres: S, S, S, R, S, S, S, S, Sin SMILES atom order

Hazards

Danger

H360 May damage fertility or the unborn child100% of notifiers

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

61012-19-9

SMILES

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

InChIKey

XJWIEWPGHRSZJM-MGZASHDBSA-N

InChI

InChI=1S/C59H84N16O12/c1-7-63-55(85)46-15-11-23-75(46)57(87)40(14-10-22-64-58(60)61)68-50(80)41(24-32(2)3)72-56(86)48(59(4,5)6)74-53(83)42(25-33-16-18-36(77)19-17-33)69-54(84)45(30-76)73-51(81)43(26-34-28-65-38-13-9-8-12-37(34)38)70-52(82)44(27-35-29-62-31-66-35)71-49(79)39-20-21-47(78)67-39/h8-9,12-13,16-19,28-29,31-32,39-46,48,65,76-77H,7,10-11,14-15,20-27,30H2,1-6H3,(H,62,66)(H,63,85)(H,67,78)(H,68,80)(H,69,84)(H,70,82)(H,71,79)(H,72,86)(H,73,81)(H,74,83)(H4,60,61,64)/t39-,40-,41-,42-,43-,44-,45-,46-,48-/m0/s1

Weigh it out

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

Work with Lecirelin

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

Similar compounds

Deslorelin57773-65-693 % similar Fertirelin38234-21-889 % similar Leuprolide acetate74381-53-688 % similar Buserelin57982-77-188 % similar Triptorelin57773-63-484 % similar Gonadorelin33515-09-282 % similar Histrelin76712-82-881 % similar Triptorelin acetate140194-24-780 % similar

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

Same formula

Leuprorelin53714-56-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook