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Details

Stereochemistry ABSOLUTE
Molecular Formula C45H78O2
Molecular Weight 651.0996
Optical Activity UNSPECIFIED
Defined Stereocenters 9 / 9
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of STIGMASTEROL 3-PALMITATE

SMILES

[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCCCCCCC)[C@H](C)\C=C\[C@@H](CC)C(C)C

InChI

InChIKey=OHLDETMXEXJUDZ-SYYHSBNDSA-N
InChI=1S/C45H78O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-43(46)47-38-29-31-44(6)37(33-38)25-26-39-41-28-27-40(45(41,7)32-30-42(39)44)35(5)23-24-36(9-2)34(3)4/h23-25,34-36,38-42H,8-22,26-33H2,1-7H3/b24-23+/t35-,36-,38+,39+,40-,41+,42+,44+,45-/m1/s1

HIDE SMILES / InChI

Molecular Formula C45H78O2
Molecular Weight 651.0996
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 9 / 9
E/Z Centers 1
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
X46Z285780
Record Status Validated (UNII)
Record Version