Fertirelin

C₅₅H₇₆N₁₆O₁₂CAS 38234-21-81153.31 g/mol

Open in Covalent MOL file

Alcohol Amide Guanidine Lactam Phenol

Properties

Molecular formula: C₅₅H₇₆N₁₆O₁₂
Molar mass: 1153.31 g/mol
Exact mass: 1152.5829 Da
logP: -2.85Crippen estimate
Polar surface area: 431.5 Å²
H-bond donors / acceptors: 15 / 14
Rotatable bonds: 30
Stereocentres: S, S, S, S, S, S, S, Sin SMILES atom order

Hazards

Danger

H360 May damage fertility or the unborn child100% of notifiers

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P280, P318, P405, P501

Identifiers

CAS number

38234-21-8

SMILES

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

DGCPIBPDYFLAAX-YTAGXALCSA-N

InChI

InChI=1S/C55H76N16O12/c1-4-59-53(82)44-12-8-20-71(44)54(83)38(11-7-19-60-55(56)57)66-49(78)39(21-30(2)3)65-46(75)27-62-47(76)40(22-31-13-15-34(73)16-14-31)67-52(81)43(28-72)70-50(79)41(23-32-25-61-36-10-6-5-9-35(32)36)68-51(80)42(24-33-26-58-29-63-33)69-48(77)37-17-18-45(74)64-37/h5-6,9-10,13-16,25-26,29-30,37-44,61,72-73H,4,7-8,11-12,17-24,27-28H2,1-3H3,(H,58,63)(H,59,82)(H,62,76)(H,64,74)(H,65,75)(H,66,78)(H,67,81)(H,68,80)(H,69,77)(H,70,79)(H4,56,57,60)/t37-,38-,39-,40-,41-,42-,43-,44-/m0/s1

Weigh it out

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

Work with Fertirelin

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

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

Elsewhere

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