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Details

Stereochemistry ABSOLUTE
Molecular Formula C31H46N4O8
Molecular Weight 602.7189
Optical Activity UNSPECIFIED
Defined Stereocenters 6 / 6
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 17-DEMETHOXY-12-O-DEMETHYL-17-((2-(DIMETHYLAMINO)ETHYL)AMINO) GELDANAMYCIN

SMILES

CO[C@H]1C=C\C=C(C)\C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](O)[C@H](O)[C@@H](C)\C=C(C)\[C@@H]1OC(N)=O)C2=O

InChI

InChIKey=XHDVGFMTDZHEFC-KWBXMQLWSA-N
InChI=1S/C31H46N4O8/c1-17-13-21-26(33-11-12-35(5)6)23(36)16-22(28(21)39)34-30(40)18(2)9-8-10-25(42-7)29(43-31(32)41)20(4)15-19(3)27(38)24(37)14-17/h8-10,15-17,19,24-25,27,29,33,37-38H,11-14H2,1-7H3,(H2,32,41)(H,34,40)/b10-8-,18-9+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1

HIDE SMILES / InChI

Molecular Formula C31H46N4O8
Molecular Weight 602.7189
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 6 / 6
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 15:20:08 GMT 2023
Edited
by admin
on Sat Dec 16 15:20:08 GMT 2023
Record UNII
QT5DBS2E3N
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
17-DEMETHOXY-12-O-DEMETHYL-17-((2-(DIMETHYLAMINO)ETHYL)AMINO) GELDANAMYCIN
Common Name English
17-DMAG METABOLITE M3
Common Name English
GELDANAMYCIN, 17-DEMETHOXY-12-O-DEMETHYL-17-((2-(DIMETHYLAMINO)ETHYL)AMINO)-
Systematic Name English
Code System Code Type Description
CAS
1353249-38-3
Created by admin on Sat Dec 16 15:20:09 GMT 2023 , Edited by admin on Sat Dec 16 15:20:09 GMT 2023
PRIMARY
PUBCHEM
118753148
Created by admin on Sat Dec 16 15:20:09 GMT 2023 , Edited by admin on Sat Dec 16 15:20:09 GMT 2023
PRIMARY
FDA UNII
QT5DBS2E3N
Created by admin on Sat Dec 16 15:20:09 GMT 2023 , Edited by admin on Sat Dec 16 15:20:09 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
IN VITRO
IN-VITRO