Buserelin

C₆₀H₈₆N₁₆O₁₃CAS 57982-77-11239.45 g/mol

Open in Covalent MOL file

Alcohol Amide Ether Guanidine Lactam Phenol

Properties

Molecular formula: C₆₀H₈₆N₁₆O₁₃
Molar mass: 1239.45 g/mol
Exact mass: 1238.6560 Da
logP: -1.67Crippen estimate
Polar surface area: 440.8 Å²
H-bond donors / acceptors: 15 / 15
Rotatable bonds: 32
Stereocentres: S, S, S, R, S, S, S, S, Sin SMILES atom order

Hazards

Danger

H302 Harmful if swallowed66.7% of notifiers
H360 May damage fertility or the unborn child100% of notifiers

Aggregated from 3 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

57982-77-1

SMILES

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

InChIKey

CUWODFFVMXJOKD-UVLQAERKSA-N

InChI

InChI=1S/C60H86N16O13/c1-7-64-57(87)48-15-11-23-76(48)58(88)41(14-10-22-65-59(61)62)69-51(81)42(24-33(2)3)70-56(86)47(31-89-60(4,5)6)75-52(82)43(25-34-16-18-37(78)19-17-34)71-55(85)46(30-77)74-53(83)44(26-35-28-66-39-13-9-8-12-38(35)39)72-54(84)45(27-36-29-63-32-67-36)73-50(80)40-20-21-49(79)68-40/h8-9,12-13,16-19,28-29,32-33,40-48,66,77-78H,7,10-11,14-15,20-27,30-31H2,1-6H3,(H,63,67)(H,64,87)(H,68,79)(H,69,81)(H,70,86)(H,71,85)(H,72,84)(H,73,80)(H,74,83)(H,75,82)(H4,61,62,65)/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.

Work with Buserelin

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

Leuprorelin53714-56-091 % similar Deslorelin57773-65-691 % similar Goserelin65807-02-589 % similar Lecirelin61012-19-988 % similar Fertirelin38234-21-887 % similar Leuprolide acetate74381-53-686 % similar Goserelin acetate145781-92-685 % similar Triptorelin57773-63-482 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook