chempirical

Histrelin

C66H86N18O12CAS 76712-82-81323.53 g/mol

Open in Covalent MOL file
HNONONNH2NH2HNONHONNNHOOHHNOOHNHONHHNONNHNHOONH
AlcoholAmideGuanidineLactamPhenol

Properties

Molecular formula
C66H86N18O12
Molar mass
1323.53 g/mol
Exact mass
1322.6673 Da
logP
-1.00Crippen estimate
Polar surface area
449.4 Ų
H-bond donors / acceptors
15 / 15
Rotatable bonds
34
Stereocentres
S, S, S, R, S, S, S, S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
76712-82-8
SMILES
CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC2=CN(C=N2)CC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CC7=CN=CN7)NC(=O)[C@@H]8CCC(=O)N8
InChIKey
HHXHVIJIIXKSOE-QILQGKCVSA-N
InChI
InChI=1S/C66H86N18O12/c1-4-70-64(95)55-17-11-25-84(55)65(96)48(16-10-24-71-66(67)68)76-58(89)49(26-38(2)3)77-62(93)53(30-43-34-83(37-74-43)33-40-12-6-5-7-13-40)81-59(90)50(27-39-18-20-44(86)21-19-39)78-63(94)54(35-85)82-60(91)51(28-41-31-72-46-15-9-8-14-45(41)46)79-61(92)52(29-42-32-69-36-73-42)80-57(88)47-22-23-56(87)75-47/h5-9,12-15,18-21,31-32,34,36-38,47-55,72,85-86H,4,10-11,16-17,22-30,33,35H2,1-3H3,(H,69,73)(H,70,95)(H,75,87)(H,76,89)(H,77,93)(H,78,94)(H,79,92)(H,80,88)(H,81,90)(H,82,91)(H4,67,68,71)/t47-,48-,49-,50-,51-,52-,53+,54-,55-/m0/s1

Weigh it out

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

Work with Histrelin

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

Leuprorelin53714-56-086 % similar Deslorelin57773-65-686 % similar Fertirelin38234-21-883 % similar Leuprolide acetate74381-53-682 % similar Lecirelin61012-19-981 % similar Buserelin57982-77-179 % similar Triptorelin57773-63-478 % similar Gonadorelin33515-09-277 % similar

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

Elsewhere

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