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Details

Stereochemistry ABSOLUTE
Molecular Formula C29H34BrNO11
Molecular Weight 652.484
Optical Activity UNSPECIFIED
Defined Stereocenters 6 / 6
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of DAUNORUBICIN BROMOKETAL

SMILES

[H][C@@]1(C[C@@](O)(CC2=C(O)C3=C(C(=O)C4=C(C=CC=C4OC)C3=O)C(O)=C12)C(CBr)(OC)OC)O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5

InChI

InChIKey=JIMPRCTWUQVCIT-BJRCHLRVSA-N
InChI=1S/C29H34BrNO11/c1-12-23(32)15(31)8-18(41-12)42-17-10-28(37,29(11-30,39-3)40-4)9-14-20(17)27(36)22-21(25(14)34)24(33)13-6-5-7-16(38-2)19(13)26(22)35/h5-7,12,15,17-18,23,32,34,36-37H,8-11,31H2,1-4H3/t12-,15-,17-,18-,23+,28-/m0/s1

HIDE SMILES / InChI

Molecular Formula C29H34BrNO11
Molecular Weight 652.484
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 10:54:42 GMT 2023
Edited
by admin
on Sat Dec 16 10:54:42 GMT 2023
Record UNII
3Z1AE1LY2D
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
DAUNORUBICIN BROMOKETAL
Common Name English
(8S,10S)-10-((3-AMINO-2,3,6-TRIDEOXY-.ALPHA.-L-LYXO-HEXOPYRANOSYL)OXY)-8-(2-BROMO-1,1-DIMETHOXYETHYL)-6,8,11-TRIHYDROXY-1-METHOXY-7,8,9,10-TETRAHYDROTETRACENE-5,12-DIONE
Systematic Name English
VALRUBICIN IMPURITY, DAUNORUBICIN BROMOKETAL [USP IMPURITY]
Common Name English
DAUNORUBICIN BROMO DIMETHYL KETAL
Common Name English
5,12-NAPHTHACENEDIONE, 10-((3-AMINO-2,3,6-TRIDEOXY-.ALPHA.-L-LYXO-HEXOPYRANOSYL)OXY)-8-(2-BROMO-1,1-DIMETHOXYETHYL)-7,8,9,10-TETRAHYDRO-6,8,11-TRIHYDROXY-1-METHOXY-, (8S,10S)-
Systematic Name English
Code System Code Type Description
EPA CompTox
DTXSID90109940
Created by admin on Sat Dec 16 10:54:42 GMT 2023 , Edited by admin on Sat Dec 16 10:54:42 GMT 2023
PRIMARY
CAS
106401-68-7
Created by admin on Sat Dec 16 10:54:42 GMT 2023 , Edited by admin on Sat Dec 16 10:54:42 GMT 2023
PRIMARY
PUBCHEM
72941581
Created by admin on Sat Dec 16 10:54:42 GMT 2023 , Edited by admin on Sat Dec 16 10:54:42 GMT 2023
PRIMARY
FDA UNII
3Z1AE1LY2D
Created by admin on Sat Dec 16 10:54:42 GMT 2023 , Edited by admin on Sat Dec 16 10:54:42 GMT 2023
PRIMARY
Related Record Type Details
SALT/SOLVATE -> PARENT
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CHROMATOGRAPHIC PURITY (HPLC/UV)
USP