U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C93H136N10O24
Molecular Weight 1778.1275
Optical Activity UNSPECIFIED
Defined Stereocenters 16 / 16
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of RMC-5552

SMILES

[H][C@@]12CC[C@@H](C)[C@@](O)(O1)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O[C@@]([H])(C[C@@H](O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C2)OC)[C@H](C)C[C@@H]4CC[C@@H](OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N5CCC6=CC(CN7N=C(C8=C(N)N=CN=C78)C9=CC=C%10OC(N)=NC%10=C9)=CC=C6C5)[C@@H](C4)OC

InChI

InChIKey=IUTYTXDIGUNPAA-GKVGALOGSA-N
InChI=1S/C93H136N10O24/c1-59-16-12-11-13-17-60(2)77(113-8)54-71-24-19-65(7)93(112,127-71)86(108)89(109)102-30-15-14-18-73(102)90(110)124-78(55-74(104)61(3)49-64(6)84(107)85(115-10)83(106)63(5)48-59)62(4)50-66-21-25-76(79(52-66)114-9)126-92(111)96-29-33-117-35-37-119-39-41-121-43-45-123-47-46-122-44-42-120-40-38-118-36-34-116-32-28-80(105)101-31-27-68-51-67(20-22-70(68)57-101)56-103-88-81(87(94)97-58-98-88)82(100-103)69-23-26-75-72(53-69)99-91(95)125-75/h11-13,16-17,20,22-23,26,49,51,53,58-59,61-63,65-66,71,73-74,76-79,84-85,104,107,112H,14-15,18-19,21,24-25,27-48,50,52,54-57H2,1-10H3,(H2,95,99)(H,96,111)(H2,94,97,98)/b13-11+,16-12+,60-17+,64-49+/t59-,61-,62-,63-,65-,66+,71+,73+,74-,76-,77+,78+,79-,84-,85+,93-/m1/s1

HIDE SMILES / InChI

Approval Year

Name Type Language
RMC-5552
Code English
Code System Code Type Description
FDA UNII
S6PL6DS4XK
Created by admin on Sat Dec 16 17:19:08 GMT 2023 , Edited by admin on Sat Dec 16 17:19:08 GMT 2023
PRIMARY
CAS
2382768-62-7
Created by admin on Sat Dec 16 17:19:08 GMT 2023 , Edited by admin on Sat Dec 16 17:19:08 GMT 2023
PRIMARY
PUBCHEM
162640850
Created by admin on Sat Dec 16 17:19:08 GMT 2023 , Edited by admin on Sat Dec 16 17:19:08 GMT 2023
PRIMARY