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Details

Stereochemistry ABSOLUTE
Molecular Formula C28H38O11
Molecular Weight 550.5947
Optical Activity ( + )
Defined Stereocenters 12 / 12
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of Bruceanol E

SMILES

COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)\C=C(/C)C(C)C)C(=O)O[C@@H]3C[C@H]5[C@H](C)CC(=O)[C@@H](O)[C@]5(C)[C@H]4[C@@H](O)[C@@H]2O

InChI

InChIKey=SXRILXHNZYONKW-XZXXSJTKSA-N
InChI=1S/C28H38O11/c1-11(2)12(3)8-17(30)39-19-21-27-10-37-28(21,25(35)36-6)23(33)18(31)20(27)26(5)14(9-16(27)38-24(19)34)13(4)7-15(29)22(26)32/h8,11,13-14,16,18-23,31-33H,7,9-10H2,1-6H3/b12-8+/t13-,14+,16-,18-,19-,20-,21-,22-,23+,26+,27-,28+/m1/s1

HIDE SMILES / InChI

Molecular Formula C28H38O11
Molecular Weight 550.5947
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 12 / 12
E/Z Centers 1
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Wed Apr 02 18:21:51 GMT 2025
Edited
by admin
on Wed Apr 02 18:21:51 GMT 2025
Record UNII
SY8GAZ4AAB
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
(+)-Bruceanol E
Preferred Name English
Bruceanol E
Common Name English
2H-3,11c-(Epoxymethano)phenanthro[10,1-bc]pyran, picrasan-21-oic acid deriv.
Systematic Name English
Picrasan-21-oic acid, 15-[[(2E)-3,4-dimethyl-1-oxo-2-pentenyl]oxy]-13,20-epoxy-1,11,12-trihydroxy-2,16-dioxo-, methyl ester, (1?,11?,12?,15?)-
Systematic Name English
Code System Code Type Description
WIKIPEDIA
Bruceanol E
Created by admin on Wed Apr 02 18:21:51 GMT 2025 , Edited by admin on Wed Apr 02 18:21:51 GMT 2025
PRIMARY
FDA UNII
SY8GAZ4AAB
Created by admin on Wed Apr 02 18:21:51 GMT 2025 , Edited by admin on Wed Apr 02 18:21:51 GMT 2025
PRIMARY
EPA CompTox
DTXSID601100978
Created by admin on Wed Apr 02 18:21:51 GMT 2025 , Edited by admin on Wed Apr 02 18:21:51 GMT 2025
PRIMARY
CAS
152645-85-7
Created by admin on Wed Apr 02 18:21:51 GMT 2025 , Edited by admin on Wed Apr 02 18:21:51 GMT 2025
PRIMARY
PUBCHEM
91666325
Created by admin on Wed Apr 02 18:21:51 GMT 2025 , Edited by admin on Wed Apr 02 18:21:51 GMT 2025
PRIMARY