CAERULEIN

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 888Y08971B
EPA CompTox DTXSID8040434

Structure

InChI Key YRALAIOMGQZKOW-HYAOXDFASA-N
Smiles CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChI
InChI=1S/C58H73N13O21S2/c1-29(72)49(71-57(87)40(23-31-12-14-33(15-13-31)92-94(89,90)91)68-56(86)43(26-48(78)79)69-52(82)37(16-18-44(59)73)65-51(81)36-17-19-45(74)63-36)58(88)62-28-46(75)64-41(24-32-27-61-35-11-7-6-10-34(32)35)54(84)66-38(20-21-93-2)53(83)70-42(25-47(76)77)55(85)67-39(50(60)80)22-30-8-4-3-5-9-30/h3-15,27,29,36-43,49,61,72H,16-26,28H2,1-2H3,(H2,59,73)(H2,60,80)(H,62,88)(H,63,74)(H,64,75)(H,65,81)(H,66,84)(H,67,85)(H,68,86)(H,69,82)(H,70,83)(H,71,87)(H,76,77)(H,78,79)(H,89,90,91)/t29-,36+,37+,38+,39+,40+,41+,42+,43+,49+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C58H73N13O21S2
Molecular Weight 1351.45
AlogP 5.99
Hydrogen Bond Acceptor 19.0
Hydrogen Bond Donor 19.0
Number of Rotational Bond 38.0
Polar Surface Area 588.28
Heavy Atoms 94.0

Cross References

Resources Reference
CAS NUMBER 17650-98-5
NORMAN SUSDAT
FDA SRS 888Y08971B
PubChem 16129675
ChemSpider 10481982.0
CONTENTS