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Details

Stereochemistry ABSOLUTE
Molecular Formula C94H160O4
Molecular Weight 1354.2738
Optical Activity UNSPECIFIED
Defined Stereocenters 18 / 22
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of DIPHYTOSTERYL DIMER DILINOLEATE

SMILES

CCCCCCC1C=CC(CCCCCCCC(=O)O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](CC[C@H]5[C@@H]4CC=C3C2)[C@H](C)CC[C@@H](CC)C(C)C)C(C=CCCCCCCCC(=O)O[C@H]6CC[C@]7(C)[C@H]8CC[C@]9(C)[C@H](CC[C@H]9[C@@H]8CC=C7C6)[C@H](C)CC[C@@H](CC)C(C)C)C1CCCCCC

InChI

InChIKey=MVNNZOVBXZCMQX-ALURTZCUSA-N
InChI=1S/C94H160O4/c1-15-19-21-31-37-73-47-48-74(38-32-27-26-30-36-42-90(96)98-78-58-62-92(12)76(66-78)50-52-82-86-56-54-84(94(86,14)64-60-88(82)92)70(10)44-46-72(18-4)68(7)8)80(79(73)39-33-22-20-16-2)40-34-28-24-23-25-29-35-41-89(95)97-77-57-61-91(11)75(65-77)49-51-81-85-55-53-83(93(85,13)63-59-87(81)91)69(9)43-45-71(17-3)67(5)6/h34,40,47-50,67-74,77-88H,15-33,35-39,41-46,51-66H2,1-14H3/b40-34+/t69-,70-,71-,72-,73?,74?,77+,78+,79?,80?,81+,82+,83-,84-,85+,86+,87+,88+,91+,92+,93-,94-/m1/s1

HIDE SMILES / InChI

Molecular Formula C94H160O4
Molecular Weight 1354.2738
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry MIXED
Additional Stereochemistry No
Defined Stereocenters 18 / 22
E/Z Centers 1
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
42Q8RL47D4
Record Status Validated (UNII)
Record Version