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Details

Stereochemistry ABSOLUTE
Molecular Formula C29H28F3NO12
Molecular Weight 639.5273
Optical Activity UNSPECIFIED
Defined Stereocenters 6 / 6
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of N-TRIFLUOROACETYLADRIAMYCIN

SMILES

COC1=C2C(=O)C3=C(O)C4=C(C[C@](O)(C[C@@H]4O[C@H]5C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O5)C(=O)CO)C(O)=C3C(=O)C2=CC=C1

InChI

InChIKey=RQIOYWADAKTIJC-XUKKXQNXSA-N
InChI=1S/C29H28F3NO12/c1-10-22(36)13(33-27(41)29(30,31)32)6-17(44-10)45-15-8-28(42,16(35)9-34)7-12-19(15)26(40)21-20(24(12)38)23(37)11-4-3-5-14(43-2)18(11)25(21)39/h3-5,10,13,15,17,22,34,36,38,40,42H,6-9H2,1-2H3,(H,33,41)/t10-,13-,15-,17-,22+,28-/m0/s1

HIDE SMILES / InChI

Molecular Formula C29H28F3NO12
Molecular Weight 639.5273
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 6 / 6
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

PubMed

Substance Class Chemical
Record UNII
ITA96UBK4T
Record Status Validated (UNII)
Record Version