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Details

Stereochemistry ABSOLUTE
Molecular Formula C30H28N6O6S4
Molecular Weight 696.84
Optical Activity UNSPECIFIED
Defined Stereocenters 10 / 10
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of VERTICILLIN A

SMILES

CN1C(=O)[C@]23SS[C@@]1(C)C(=O)N2[C@H]4NC5=CC=CC=C5[C@]4([C@@H]3O)[C@]67[C@H](NC8=CC=CC=C68)N9C(=O)[C@]%10(C)SS[C@@]9([C@H]7O)C(=O)N%10C

InChI

InChIKey=IMGTYEJTVRXGLW-LRESJZTJSA-N
InChI=1S/C30H28N6O6S4/c1-25-21(39)35-19-27(13-9-5-7-11-15(13)31-19,17(37)29(35,45-43-25)23(41)33(25)3)28-14-10-6-8-12-16(14)32-20(28)36-22(40)26(2)34(4)24(42)30(36,18(28)38)46-44-26/h5-12,17-20,31-32,37-38H,1-4H3/t17-,18-,19+,20+,25-,26-,27+,28+,29-,30-/m0/s1

HIDE SMILES / InChI

Molecular Formula C30H28N6O6S4
Molecular Weight 696.84
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 10 / 10
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
58I545M8NQ
Record Status Validated (UNII)
Record Version