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Details

Stereochemistry EPIMERIC
Molecular Formula C30H43N3O10
Molecular Weight 605.6765
Optical Activity UNSPECIFIED
Defined Stereocenters 6 / 7
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 12-O-DEMETHYL-17-(2',3'-DIHYDROXYPROPYLAMINO)-GELDANAMYCIN

SMILES

CO[C@H]1C=C\C=C(C)\C(=O)NC2=CC(=O)C(NCC(O)CO)=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=QTTNQKLBGPETSF-KQAXSLAFSA-N
InChI=1S/C30H43N3O10/c1-15-9-20-25(32-13-19(35)14-34)22(36)12-21(27(20)39)33-29(40)16(2)7-6-8-24(42-5)28(43-30(31)41)18(4)11-17(3)26(38)23(37)10-15/h6-8,11-12,15,17,19,23-24,26,28,32,34-35,37-38H,9-10,13-14H2,1-5H3,(H2,31,41)(H,33,40)/b8-6-,16-7+,18-11+/t15-,17+,19?,23+,24+,26-,28+/m1/s1

HIDE SMILES / InChI

Molecular Formula C30H43N3O10
Molecular Weight 605.6765
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 15:57:47 GMT 2023
Edited
by admin
on Sat Dec 16 15:57:47 GMT 2023
Record UNII
5U2QT34U0L
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
12-O-DEMETHYL-17-(2',3'-DIHYDROXYPROPYLAMINO)-GELDANAMYCIN
Common Name English
GELDANAMYCIN, 17-DEMETHOXY-12-O-DEMETHYL-17-((2,3-DIHYDROXYPROPYL)AMINO)-
Systematic Name English
17AAG METABOLITE M3
Common Name English
Code System Code Type Description
CAS
929689-90-7
Created by admin on Sat Dec 16 15:57:47 GMT 2023 , Edited by admin on Sat Dec 16 15:57:47 GMT 2023
PRIMARY
PUBCHEM
154731629
Created by admin on Sat Dec 16 15:57:47 GMT 2023 , Edited by admin on Sat Dec 16 15:57:47 GMT 2023
PRIMARY
FDA UNII
5U2QT34U0L
Created by admin on Sat Dec 16 15:57:47 GMT 2023 , Edited by admin on Sat Dec 16 15:57:47 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
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