U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS
This repository is under review for potential modification in compliance with Administration directives.

Details

Stereochemistry ABSOLUTE
Molecular Formula C21H34O5
Molecular Weight 366.4917
Optical Activity UNSPECIFIED
Defined Stereocenters 8 / 8
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of BETAENONE C

SMILES

CC[C@@H](C)[C@H]1[C@](C)(O)C(=O)[C@H]2C[C@](C)(O)C[C@@H](C)[C@@H]2[C@@]1(C)C(=O)\C=C/O

InChI

InChIKey=YRYPVWAJOMXOHH-ITBWMFDCSA-N
InChI=1S/C21H34O5/c1-7-12(2)17-20(5,15(23)8-9-22)16-13(3)10-19(4,25)11-14(16)18(24)21(17,6)26/h8-9,12-14,16-17,22,25-26H,7,10-11H2,1-6H3/b9-8-/t12-,13-,14+,16+,17-,19-,20-,21+/m1/s1

HIDE SMILES / InChI

Molecular Formula C21H34O5
Molecular Weight 366.4917
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 8 / 8
E/Z Centers 1
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
S651337T8I
Record Status Validated (UNII)
Record Version