OXYTOCIN

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 1JQS135EYN
EPA CompTox DTXSID8048361

Structure

InChI Key XNOPRXBHLZRZKH-UHFFFAOYSA-N
Smiles CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O
InChI
InChI=1S/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64)/t22-,25-,26-,27-,28-,29-,30-,31-,35-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C43H66N12O12S2
Molecular Weight 1006.44
AlogP 5.42
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 15.0
Number of Rotational Bond 17.0
Polar Surface Area 426.93
Heavy Atoms 69.0

Cross References

Resources Reference
CAS NUMBER 50-56-6
NORMAN SUSDAT
FDA SRS 1JQS135EYN
PubChem 5771
ChemSpider 388434.0
CONTENTS