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Details

Stereochemistry ABSOLUTE
Molecular Formula C60H86O21
Molecular Weight 1143.3122
Optical Activity UNSPECIFIED
Defined Stereocenters 33 / 33
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of HALICHONDRIN A

SMILES

C[C@H]1C[C@@]2(C[C@H](C)[C@@H]3O[C@@]4(C[C@H]5O[C@H]6[C@H](C)[C@H]7OC(=O)C[C@H]8CC[C@@H]9O[C@@H]%10[C@H]%11O[C@]%12(O)[C@@H](O)[C@@](CC[C@H]%13CC(=C)[C@H](CC[C@H]%14C[C@@H](C)C(=C)[C@@H](C[C@@H]7O[C@H]6C[C@H]5O4)O%14)O%13)(O[C@H]%10%12)O[C@H]%11[C@H]9O8)C[C@@H]3O2)O[C@H]%15C[C@H](O[C@@H]1%15)[C@@H](O)C[C@@H](O)CO

InChI

InChIKey=GIEQUQHFFCIXFP-GVEGDGMYSA-N
InChI=1S/C60H86O21/c1-25-13-32-7-9-36-26(2)14-34(67-36)11-12-59-56(65)60(66)55(81-59)54-53(80-60)52(79-59)51-37(71-54)10-8-33(69-51)16-46(64)74-50-30(6)49-42(70-41(50)17-38(68-32)29(25)5)19-40-44(73-49)22-58(75-40)23-45-48(78-58)28(4)21-57(77-45)20-27(3)47-43(76-57)18-39(72-47)35(63)15-31(62)24-61/h25,27-28,30-45,47-56,61-63,65-66H,2,5,7-24H2,1,3-4,6H3/t25-,27+,28+,30+,31-,32+,33-,34+,35+,36+,37+,38-,39+,40-,41+,42+,43+,44-,45+,47+,48+,49+,50-,51+,52+,53+,54-,55-,56+,57-,58+,59-,60+/m1/s1

HIDE SMILES / InChI

Molecular Formula C60H86O21
Molecular Weight 1143.3122
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 33 / 33
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Mon Mar 31 23:34:07 GMT 2025
Edited
by admin
on Mon Mar 31 23:34:07 GMT 2025
Record UNII
OED40I5L0R
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
HALICHONDRIN A
MI  
Common Name English
HALICHONDRIN A [MI]
Preferred Name English
Code System Code Type Description
PUBCHEM
72710787
Created by admin on Mon Mar 31 23:34:07 GMT 2025 , Edited by admin on Mon Mar 31 23:34:07 GMT 2025
PRIMARY
MERCK INDEX
m5898
Created by admin on Mon Mar 31 23:34:07 GMT 2025 , Edited by admin on Mon Mar 31 23:34:07 GMT 2025
PRIMARY Merck Index
CAS
102721-98-2
Created by admin on Mon Mar 31 23:34:07 GMT 2025 , Edited by admin on Mon Mar 31 23:34:07 GMT 2025
PRIMARY
FDA UNII
OED40I5L0R
Created by admin on Mon Mar 31 23:34:07 GMT 2025 , Edited by admin on Mon Mar 31 23:34:07 GMT 2025
PRIMARY