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Details

Stereochemistry ABSOLUTE
Molecular Formula C31H37NO4.ClH
Molecular Weight 524.091
Optical Activity UNSPECIFIED
Defined Stereocenters 7 / 7
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 7-PET HYDROCHLORIDE

SMILES

Cl.COC1=C2O[C@@H]3[C@]45CCN(C)[C@H](CC(C=C1)=C24)[C@@]56C[C@H]([C@](C)(O)CCC7=CC=CC=C7)[C@]3(OC)C=C6

InChI

InChIKey=AOQZYTXSOFIYDV-ZRYJIWFNSA-N
InChI=1S/C31H37NO4.ClH/c1-28(33,13-12-20-8-6-5-7-9-20)23-19-29-14-15-31(23,35-4)27-30(29)16-17-32(2)24(29)18-21-10-11-22(34-3)26(36-27)25(21)30;/h5-11,14-15,23-24,27,33H,12-13,16-19H2,1-4H3;1H/t23-,24-,27-,28-,29-,30+,31-;/m1./s1

HIDE SMILES / InChI

Molecular Formula C31H37NO4
Molecular Weight 487.6298
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 7 / 7
E/Z Centers 0
Optical Activity UNSPECIFIED

Molecular Formula ClH
Molecular Weight 36.461
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Record UNII
Y9K9O81N7R
Record Status Validated (UNII)
Record Version