U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C39H58O12
Molecular Weight 718.8721
Optical Activity UNSPECIFIED
Defined Stereocenters 19 / 19
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 2'-O-ACETYLACTEIN

SMILES

C[C@]1([H])C[C@@]2([C@@]3([H])[C@@](C)([C@@]([H])(O)O2)O3)O[C@@]4([H])C[C@@]5(C)[C@]6([H])CC[C@@]7([H])C(C)(C)[C@]([H])(CC[C@]87C[C@@]68C[C@]([H])([C@]5(C)[C@@]14[H])OC(=O)C)O[C@@]9([H])[C@@]([H])([C@]([H])([C@@]([H])(CO9)O)O)OC(=O)C

InChI

InChIKey=KWPBPWVYOWXHER-KBHPJZKOSA-N
InChI=1S/C39H58O12/c1-18-13-39(31-36(8,50-31)32(44)51-39)49-22-14-34(6)24-10-9-23-33(4,5)25(48-30-29(47-20(3)41)28(43)21(42)16-45-30)11-12-37(23)17-38(24,37)15-26(46-19(2)40)35(34,7)27(18)22/h18,21-32,42-44H,9-17H2,1-8H3/t18-,21-,22+,23+,24+,25+,26-,27+,28+,29-,30+,31-,32+,34+,35-,36+,37-,38+,39-/m1/s1

HIDE SMILES / InChI

Molecular Formula C39H58O12
Molecular Weight 718.8721
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 18 / 19
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 09:17:18 UTC 2021
Edited
by admin
on Sat Jun 26 09:17:18 UTC 2021
Record UNII
020NX485OR
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
2'-O-ACETYLACTEIN
Common Name English
2'-ACETYLACTEIN
Common Name English
2'-O-ACETYLACTEIN, (-)-
Common Name English
.BETA.-D-XYLOPYRANOSIDE, (3.BETA.,12.BETA.,16.BETA.,23R,24R,25S,26S)-12-(ACETYLOXY)-16,23:23,26:24,25-TRIEPOXY-26-HYDROXY-9,19-CYCLOLANOSTAN-3-YL, 2-ACETATE
Systematic Name English
Code System Code Type Description
FDA UNII
020NX485OR
Created by admin on Sat Jun 26 09:17:18 UTC 2021 , Edited by admin on Sat Jun 26 09:17:18 UTC 2021
PRIMARY
CAS
345968-83-4
Created by admin on Sat Jun 26 09:17:18 UTC 2021 , Edited by admin on Sat Jun 26 09:17:18 UTC 2021
PRIMARY
PUBCHEM
21592425
Created by admin on Sat Jun 26 09:17:18 UTC 2021 , Edited by admin on Sat Jun 26 09:17:18 UTC 2021
PRIMARY
Related Record Type Details
PARENT -> CONSTITUENT ALWAYS PRESENT