PENTETREOTIDE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
UNII G083B71P98

Structure

InChI Key CNLWNYCFDMAZCB-UHFFFAOYSA-N
Smiles CC(O)C(CO)NC(=O)C1CSSCC(NC(=O)C(Cc2ccccc2)NC(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)C(=O)NC(Cc3ccccc3)C(=O)NC(Cc4c[nH]c5ccccc45)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)N1
InChI
InChI=1S/C63H87N13O19S2/c1-37(78)48(34-77)70-62(94)50-36-97-96-35-49(71-58(90)45(25-39-13-5-3-6-14-39)66-51(80)29-75(31-53(83)84)23-21-74(30-52(81)82)22-24-76(32-54(85)86)33-55(87)88)61(93)68-46(26-40-15-7-4-8-16-40)59(91)69-47(27-41-28-65-43-18-10-9-17-42(41)43)60(92)67-44(19-11-12-20-64)57(89)73-56(38(2)79)63(95)72-50/h3-10,13-18,28,37-38,44-50,56,65,77-79H,11-12,19-27,29-36,64H2,1-2H3,(H,66,80)(H,67,92)(H,68,93)(H,69,91)(H,70,94)(H,71,90)(H,72,95)(H,73,89)(H,81,82)(H,83,84)(H,85,86)(H,87,88)

Physicochemical Descriptors

Property Name Value
Molecular Formula C63H87N13O19S2
Molecular Weight 1393.57
AlogP 3.32
Hydrogen Bond Acceptor 21.0
Hydrogen Bond Donor 17.0
Number of Rotational Bond 34.0
Polar Surface Area 522.14
Heavy Atoms 97.0

Cross References

Resources Reference
CAS NUMBER 138661-02-6
NORMAN SUSDAT
FDA SRS G083B71P98
CONTENTS