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Details

Stereochemistry EPIMERIC
Molecular Formula C31H45N3O11
Molecular Weight 635.7025
Optical Activity UNSPECIFIED
Defined Stereocenters 6 / 7
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 22-HYDROXYL-17-(2',3'-DIHYDROXYPROPYLAMINO)-GELDANAMYCIN

SMILES

CO[C@H]1C[C@H](C)CC2=C(NCC(O)CO)C(=O)C=C(NC(=O)\C(CO)=C\C=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O

InChI

InChIKey=ZIRRSXSFUBMSSW-IAFIVRKVSA-N
InChI=1S/C31H45N3O11/c1-16-9-21-26(33-13-20(37)15-36)23(38)12-22(28(21)40)34-30(41)19(14-35)7-6-8-24(43-4)29(45-31(32)42)18(3)11-17(2)27(39)25(10-16)44-5/h6-8,11-12,16-17,20,24-25,27,29,33,35-37,39H,9-10,13-15H2,1-5H3,(H2,32,42)(H,34,41)/b8-6-,18-11+,19-7+/t16-,17+,20?,24+,25+,27-,29+/m1/s1

HIDE SMILES / InChI

Molecular Formula C31H45N3O11
Molecular Weight 635.7025
Charge 0
Count
Stereochemistry EPIMERIC
Additional Stereochemistry No
Defined Stereocenters 6 / 7
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 16:11:46 GMT 2023
Edited
by admin
on Sat Dec 16 16:11:46 GMT 2023
Record UNII
4O2QBG2RKO
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
22-HYDROXYL-17-(2',3'-DIHYDROXYPROPYLAMINO)-GELDANAMYCIN
Common Name English
17AAG METABOLITE M4
Common Name English
GELDANAMYCIN, 17-DEMETHOXY-17-((2,3-DIHYDROXYPROPYL)AMINO)-23-HYDROXY-
Systematic Name English
Code System Code Type Description
CAS
929689-91-8
Created by admin on Sat Dec 16 16:11:46 GMT 2023 , Edited by admin on Sat Dec 16 16:11:46 GMT 2023
PRIMARY
FDA UNII
4O2QBG2RKO
Created by admin on Sat Dec 16 16:11:46 GMT 2023 , Edited by admin on Sat Dec 16 16:11:46 GMT 2023
PRIMARY
PUBCHEM
154731589
Created by admin on Sat Dec 16 16:11:46 GMT 2023 , Edited by admin on Sat Dec 16 16:11:46 GMT 2023
PRIMARY
Related Record Type Details
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