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

Details

Stereochemistry ABSOLUTE
Molecular Formula C34H52O10
Molecular Weight 620.7707
Optical Activity ( + )
Defined Stereocenters 15 / 15
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of COAGULIN Q

SMILES

CC1=C(C)C(=O)O[C@H](C1)[C@](C)(O)[C@H]2CC[C@H]3[C@@H]4CCC5=C[C@H](C[C@H](O)[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O

InChI

InChIKey=RTAGBZHBBMSCPX-PUBYPCKASA-N
InChI=1S/C34H52O10/c1-16-12-26(44-30(40)17(16)2)34(5,41)24-9-8-21-20-7-6-18-13-19(42-31-29(39)28(38)27(37)23(15-35)43-31)14-25(36)33(18,4)22(20)10-11-32(21,24)3/h13,19-29,31,35-39,41H,6-12,14-15H2,1-5H3/t19-,20+,21+,22+,23-,24+,25+,26-,27-,28+,29-,31-,32+,33+,34-/m1/s1

HIDE SMILES / InChI

Molecular Formula C34H52O10
Molecular Weight 620.7707
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 15 / 15
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Mon Mar 31 23:03:09 GMT 2025
Edited
by admin
on Mon Mar 31 23:03:09 GMT 2025
Record UNII
MX8C587WWF
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
COAGULIN Q
Common Name English
(+)-COAGULIN Q
Preferred Name English
ERGOSTA-4,24-DIEN-26-OIC ACID, 3-(.BETA.-D-GLUCOPYRANOSYLOXY)-1,20,22-TRIHYDROXY-, .DELTA.-LACTONE, (1.ALPHA.,3.BETA.,22R)-
Systematic Name English
Code System Code Type Description
PUBCHEM
162623730
Created by admin on Mon Mar 31 23:03:09 GMT 2025 , Edited by admin on Mon Mar 31 23:03:09 GMT 2025
PRIMARY
CAS
261637-26-7
Created by admin on Mon Mar 31 23:03:09 GMT 2025 , Edited by admin on Mon Mar 31 23:03:09 GMT 2025
PRIMARY
FDA UNII
MX8C587WWF
Created by admin on Mon Mar 31 23:03:09 GMT 2025 , Edited by admin on Mon Mar 31 23:03:09 GMT 2025
PRIMARY
EPA CompTox
DTXSID401353555
Created by admin on Mon Mar 31 23:03:09 GMT 2025 , Edited by admin on Mon Mar 31 23:03:09 GMT 2025
PRIMARY
Related Record Type Details
PARENT -> CONSTITUENT ALWAYS PRESENT