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

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

[H][C@@]12CC(=C)[C@]([H])(CC[C@@]3([H])C[C@@H](C)C(=C)[C@@]([H])(C[C@]4([H])O[C@@]5([H])C[C@@]6([H])O[C@]%12(C[C@@]6([H])O[C@@]5([H])[C@H](C)[C@@]4([H])OC(=O)C[C@@]7([H])CC[C@]8([H])O[C@@]9([H])[C@H]%10O[C@@]%11(CC1)O[C@]([H])([C@]9([H])O[C@]%10(O)[C@H]%11O)[C@@]8([H])O7)C[C@]%13([H])O[C@]%14(C[C@H](C)[C@]%15([H])O[C@@]([H])(C[C@]%15([H])O%14)[C@@H](O)C[C@@H](O)CO)C[C@H](C)[C@]%13([H])O%12)O3)O2

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 Sat Dec 16 11:00:21 GMT 2023
Edited
by admin
on Sat Dec 16 11:00:21 GMT 2023
Record UNII
OED40I5L0R
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
HALICHONDRIN A
MI  
Common Name English
HALICHONDRIN A [MI]
Common Name English
Code System Code Type Description
PUBCHEM
72710787
Created by admin on Sat Dec 16 11:00:21 GMT 2023 , Edited by admin on Sat Dec 16 11:00:21 GMT 2023
PRIMARY
MERCK INDEX
m5898
Created by admin on Sat Dec 16 11:00:21 GMT 2023 , Edited by admin on Sat Dec 16 11:00:21 GMT 2023
PRIMARY Merck Index
CAS
102721-98-2
Created by admin on Sat Dec 16 11:00:21 GMT 2023 , Edited by admin on Sat Dec 16 11:00:21 GMT 2023
PRIMARY
FDA UNII
OED40I5L0R
Created by admin on Sat Dec 16 11:00:21 GMT 2023 , Edited by admin on Sat Dec 16 11:00:21 GMT 2023
PRIMARY