Lanreotide

C₅₄H₆₉N₁₁O₁₀S₂CAS 108736-35-21096.33 g/mol

Open in Covalent MOL file

Alcohol Amide Disulfide Lactam Phenol Primary amine

Properties

Molecular formula: C₅₄H₆₉N₁₁O₁₀S₂
Molar mass: 1096.33 g/mol
Exact mass: 1095.4670 Da
logP: 0.82Crippen estimate
Polar surface area: 355.1 Å²
H-bond donors / acceptors: 13 / 14
Rotatable bonds: 17
Stereocentres: R, S, R, R, S, R, S, S, Rin SMILES atom order

Hazards

Warning

H361 Suspected of damaging fertility or the unborn child100% of notifiers

Aggregated from 12 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P280, P318, P405, P501

Identifiers

CAS number

108736-35-2

SMILES

C[C@H]([C@@H](C(=O)N)NC(=O)[C@@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)[C@@H](CC5=CC6=CC=CC=C6C=C5)N)O

InChIKey

PUDHBTGHUJUUFI-SCTWWAJVSA-N

InChI

InChI=1S/C54H69N11O10S2/c1-29(2)45-54(75)63-44(53(74)65-46(30(3)66)47(57)68)28-77-76-27-43(62-48(69)38(56)23-32-15-18-33-10-4-5-11-34(33)22-32)52(73)60-41(24-31-16-19-36(67)20-17-31)50(71)61-42(25-35-26-58-39-13-7-6-12-37(35)39)51(72)59-40(49(70)64-45)14-8-9-21-55/h4-7,10-13,15-20,22,26,29-30,38,40-46,58,66-67H,8-9,14,21,23-25,27-28,55-56H2,1-3H3,(H2,57,68)(H,59,72)(H,60,73)(H,61,71)(H,62,69)(H,63,75)(H,64,70)(H,65,74)/t30-,38-,40+,41+,42-,43+,44+,45+,46+/m1/s1

Weigh it out

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

Work with Lanreotide

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.

Lanreotide acetate127984-74-1Salt

Similar compounds

Vapreotide103222-11-380 % similar Pralmorelin158861-67-758 % similar Somatostatin38916-34-654 % similar Somatostatin51110-01-154 % similar Decapeptide-12137665-91-953 % similar Nonapeptide-1158563-45-250 % similar Endomorphin-1189388-22-549 % similar Examorelin140703-51-146 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook