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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 6-O-DEMETHYL-17-(2,3-DIHYDROXYPROPYLAMINO)-GELDANAMYCIN

SMILES

CO[C@H]1C[C@H](C)CC2=C(NCC(O)CO)C(=O)C=C(NC(=O)\C(C)=C\C=C[C@H](O)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O

InChI

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

HIDE SMILES / InChI

Molecular Formula C30H43N3O10
Molecular Weight 605.6765
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry EPIMERIC
Additional Stereochemistry No
Defined Stereocenters 6 / 7
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
I13OL01IJX
Record Status Validated (UNII)
Record Version