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Details

Stereochemistry ABSOLUTE
Molecular Formula C30H41N3O8
Molecular Weight 571.6618
Optical Activity UNSPECIFIED
Defined Stereocenters 6 / 6
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 12-O-DEMETHYL-17AAG

SMILES

CO[C@H]1C=C\C=C(C)\C(=O)NC2=CC(=O)C(NCC=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=IBXCKKLWKXWPPI-XWQVPTLMSA-N
InChI=1S/C30H41N3O8/c1-7-11-32-25-20-12-16(2)13-23(35)26(36)18(4)14-19(5)28(41-30(31)39)24(40-6)10-8-9-17(3)29(38)33-21(27(20)37)15-22(25)34/h7-10,14-16,18,23-24,26,28,32,35-36H,1,11-13H2,2-6H3,(H2,31,39)(H,33,38)/b10-8-,17-9+,19-14+/t16-,18+,23+,24+,26-,28+/m1/s1

HIDE SMILES / InChI

Molecular Formula C30H41N3O8
Molecular Weight 571.6618
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

Substance Class Chemical
Record UNII
LA4U5KO3R0
Record Status Validated (UNII)
Record Version