Lanreotide acetate

C56H73N11O12S2CAS 127984-74-11156.38 g/mol

Open in Covalent MOL file
OH2NNHOSSONHONHONHONHONHH2NNHOHNHONH2OHOOH
AlcoholAmideCarboxylic acidDisulfideLactamPhenolPrimary amine

Properties

Molecular formula
C56H73N11O12S2
Molar mass
1156.38 g/mol
Exact mass
1155.4882 Da
logP
0.91Crippen estimate
Polar surface area
392.4 Ų
H-bond donors / acceptors
14 / 15
Rotatable bonds
17
Stereocentres
R, S, R, R, S, R, S, S, Rin SMILES atom order

Hazards

Warning
Health Hazard (GHS08)

Aggregated from 42 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P280, P318, P405, P501

Identifiers

CAS number
127984-74-1
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.CC(=O)O
InChIKey
DEXPIBGCLCPUHE-UISHROKMSA-N
InChI
InChI=1S/C54H69N11O10S2.C2H4O2/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;1-2(3)4/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);1H3,(H,3,4)/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 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 Lanreotide108736-35-2Free 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

Vapreotide103222-11-375 % similar Acetyl decapeptide-3935288-50-956 % similar Pralmorelin158861-67-754 % similar Somatostatin38916-34-653 % similar Somatostatin51110-01-153 % similar Decapeptide-12137665-91-952 % similar Nonapeptide-1158563-45-248 % similar Charybdotoxin95751-30-746 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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