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Details

Stereochemistry ABSOLUTE
Molecular Formula C31H29N5O4
Molecular Weight 535.5931
Optical Activity UNSPECIFIED
Defined Stereocenters 4 / 4
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ASPERLICIN

SMILES

[H][C@]12N[C@@H](CC(C)C)C(=O)N1C3=C(C=CC=C3)[C@@]2(O)C[C@@H]4NC(=O)C5=CC=CC=C5N6C(=O)C7=C(C=CC=C7)N=C46

InChI

InChIKey=MGMRIOLWEROPJY-FPACPZPDSA-N
InChI=1S/C31H29N5O4/c1-17(2)15-22-29(39)36-25-14-8-5-11-20(25)31(40,30(36)34-22)16-23-26-32-21-12-6-3-9-18(21)28(38)35(26)24-13-7-4-10-19(24)27(37)33-23/h3-14,17,22-23,30,34,40H,15-16H2,1-2H3,(H,33,37)/t22-,23-,30-,31-/m0/s1

HIDE SMILES / InChI

Molecular Formula C31H29N5O4
Molecular Weight 535.5931
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 4 / 4
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

PubMed

Substance Class Chemical
Record UNII
U0MJE9LRXV
Record Status Validated (UNII)
Record Version