TYROTHRICIN

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 877376V2XW
EPA CompTox DTXSID4045846

Structure

InChI Key NLJVXZFCYKWXLH-DXTIXLATSA-N
Smiles CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O)C(C)C
InChI
InChI=1S/C65H85N11O13/c1-38(2)32-49-60(84)74-52(36-42-20-12-7-13-21-42)65(89)76-31-15-23-53(76)63(87)73-51(34-41-18-10-6-11-19-41)61(85)70-47(33-40-16-8-5-9-17-40)57(81)48(37-54(67)78)71-59(83)46(28-29-55(79)80)68-50(35-43-24-26-44(77)27-25-43)62(86)75-56(39(3)4)64(88)69-45(22-14-30-66)58(82)72-49/h5-13,16-21,24-27,38-39,45-53,56,68,77H,14-15,22-23,28-37,66H2,1-4H3,(H2,67,78)(H,69,88)(H,70,85)(H,71,83)(H,72,82)(H,73,87)(H,74,84)(H,75,86)(H,79,80)/t45-,46-,47+,48-,49-,50-,51-,52+,53-,56-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C65H85N11O13
Molecular Weight 1227.63
AlogP 8.07
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 13.0
Number of Rotational Bond 19.0
Polar Surface Area 405.17
Heavy Atoms 89.0

Cross References

Resources Reference
CAS NUMBER 1404-88-2
NORMAN SUSDAT
FDA SRS 877376V2XW
PubChem 452550
ChemSpider 398608.0
CONTENTS