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Details

Stereochemistry ABSOLUTE
Molecular Formula C29H34O11
Molecular Weight 558.5737
Optical Activity UNSPECIFIED
Defined Stereocenters 10 / 10
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of MYROTOXIN B

SMILES

CC(=O)O[C@H]1C[C@@]23COC(=O)[C@H]4O[C@@]45CCO\C(=C/CC=CC(=O)O[C@@H]6C[C@@H](O[C@@H]2C=C1C)[C@@]7(CO7)[C@@]36C)[C@@H]5O

InChI

InChIKey=BDPRKFBFVAVFJK-NBEUFRNYSA-N
InChI=1S/C29H34O11/c1-15-10-20-27(12-18(15)37-16(2)30)13-35-25(33)24-28(40-24)8-9-34-17(23(28)32)6-4-5-7-22(31)39-19-11-21(38-20)29(14-36-29)26(19,27)3/h5-7,10,18-21,23-24,32H,4,8-9,11-14H2,1-3H3/b7-5-,17-6-/t18-,19+,20+,21+,23-,24+,26+,27+,28+,29-/m0/s1

HIDE SMILES / InChI

Molecular Formula C29H34O11
Molecular Weight 558.5737
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
1PX13P7HGK
Record Status Validated (UNII)
Record Version