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Details

Stereochemistry ABSOLUTE
Molecular Formula C26H34O7
Molecular Weight 458.544
Optical Activity UNSPECIFIED
Defined Stereocenters 11 / 11
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of (1.ALPHA.,3.BETA.,5.BETA.,15.BETA.,16.BETA.)-16-(ACETYLOXY)-14,15-EPOXY-1,3-DIHYDROXYBUFA-20,22-DIENOLIDE

SMILES

[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H]([C@@H](OC(C)=O)[C@H]5O[C@@]345)C6=COC(=O)C=C6)[C@@]1(C)[C@@H](O)C[C@H](O)C2

InChI

InChIKey=LSTXJZUCJIEQDL-VTBFSACKSA-N
InChI=1S/C26H34O7/c1-13(27)32-22-21(14-4-7-20(30)31-12-14)24(2)9-8-17-18(26(24)23(22)33-26)6-5-15-10-16(28)11-19(29)25(15,17)3/h4,7,12,15-19,21-23,28-29H,5-6,8-11H2,1-3H3/t15-,16-,17+,18-,19+,21+,22-,23-,24-,25+,26-/m1/s1

HIDE SMILES / InChI

Molecular Formula C26H34O7
Molecular Weight 458.544
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 11 / 11
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 16:09:13 UTC 2023
Edited
by admin
on Sat Dec 16 16:09:13 UTC 2023
Record UNII
EDL5HFQ2MR
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
(1.ALPHA.,3.BETA.,5.BETA.,15.BETA.,16.BETA.)-16-(ACETYLOXY)-14,15-EPOXY-1,3-DIHYDROXYBUFA-20,22-DIENOLIDE
Systematic Name English
CINOBUFAGIN METABOLITE M-1
Common Name English
BUFA-20,22-DIENOLIDE, 16-(ACETYLOXY)-14,15-EPOXY-1,3-DIHYDROXY-, (1.ALPHA.,3.BETA.,5.BETA.,15.BETA.,16.BETA.)-
Systematic Name English
Code System Code Type Description
PUBCHEM
118752991
Created by admin on Sat Dec 16 16:09:13 UTC 2023 , Edited by admin on Sat Dec 16 16:09:13 UTC 2023
PRIMARY
FDA UNII
EDL5HFQ2MR
Created by admin on Sat Dec 16 16:09:13 UTC 2023 , Edited by admin on Sat Dec 16 16:09:13 UTC 2023
PRIMARY
CAS
1357380-54-1
Created by admin on Sat Dec 16 16:09:13 UTC 2023 , Edited by admin on Sat Dec 16 16:09:13 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE