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Details

Stereochemistry ABSOLUTE
Molecular Formula C46H62N4O12
Molecular Weight 863.0041
Optical Activity UNSPECIFIED
Defined Stereocenters 9 / 9
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 32-HYDROXYRIFABUTIN

SMILES

CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C4=C(C(=O)C(NC(=O)C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](CO)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C5NC6(CCN(CC(C)C)CC6)N=C45)C(O)=C3C

InChI

InChIKey=UQEGVCYMAKMTGK-CQIPUXGVSA-N
InChI=1S/C46H62N4O12/c1-22(2)20-50-17-15-46(16-18-50)48-34-31-32-39(55)27(7)42-33(31)43(57)45(9,62-42)60-19-14-30(59-10)25(5)41(61-28(8)52)26(6)38(54)29(21-51)37(53)23(3)12-11-13-24(4)44(58)47-36(40(32)56)35(34)49-46/h11-14,19,22-23,25-26,29-30,37-38,41,49,51,53-55H,15-18,20-21H2,1-10H3,(H,47,58)/b12-11+,19-14+,24-13-/t23-,25+,26+,29+,30-,37-,38-,41+,45-/m0/s1

HIDE SMILES / InChI

Molecular Formula C46H62N4O12
Molecular Weight 863.0041
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 9 / 9
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
9DHA7QN4JK
Record Status Validated (UNII)
Record Version