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Details

Stereochemistry ABSOLUTE
Molecular Formula C28H38O5
Molecular Weight 454.5983
Optical Activity UNSPECIFIED
Defined Stereocenters 11 / 11
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of WITHANOLIDE B

SMILES

C[C@@H]([C@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]3CC[C@]12C)[C@H]6CC(C)=C(C)C(=O)O6

InChI

InChIKey=ZTEVDTFJUUJBLP-MBMSZCMESA-N
InChI=1S/C28H38O5/c1-14-13-20(32-25(30)15(14)2)16(3)17-8-9-18-22-19(10-12-26(17,18)4)27(5)21(29)7-6-11-28(27,31)24-23(22)33-24/h6-7,16-20,22-24,31H,8-13H2,1-5H3/t16-,17+,18-,19-,20+,22-,23-,24-,26+,27-,28-/m0/s1

HIDE SMILES / InChI

Molecular Formula C28H38O5
Molecular Weight 454.5983
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 11 / 11
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
9YU877VU8K
Record Status Validated (UNII)
Record Version