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Details

Stereochemistry ABSOLUTE
Molecular Formula C28H31NO6
Molecular Weight 477.5488
Optical Activity ( + )
Defined Stereocenters 1 / 1
E/Z Centers 4
Charge 0

SHOW SMILES / InChI
Structure of SPECTINABILIN

SMILES

[H][C@@]1(C\C(CO1)=C\C(C)=C\C(C)=C\C(C)=C\C2=CC=C(C=C2)[N+]([O-])=O)C3=C(C)C(=O)C(C)=C(OC)O3

InChI

InChIKey=IZICQJAGBLBAMJ-QDYRYYKCSA-N
InChI=1S/C28H31NO6/c1-17(11-18(2)13-22-7-9-24(10-8-22)29(31)32)12-19(3)14-23-15-25(34-16-23)27-20(4)26(30)21(5)28(33-6)35-27/h7-14,25H,15-16H2,1-6H3/b17-11+,18-13+,19-12+,23-14-/t25-/m1/s1

HIDE SMILES / InChI

Molecular Formula C28H31NO6
Molecular Weight 477.5488
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 1 / 1
E/Z Centers 4
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
NH93BW6NAQ
Record Status Validated (UNII)
Record Version