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

Details

Stereochemistry ABSOLUTE
Molecular Formula C28H32N2O2.2ClH
Molecular Weight 501.488
Optical Activity UNSPECIFIED
Defined Stereocenters 7 / 7
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of BU-72 DIHYDROCHLORIDE

SMILES

Cl.Cl.[H][C@@]1(N[C@]2([H])[C@@]3(OC)C=C[C@@]4(C[C@@]13C)[C@H]5CC6=CC=C(O)C=C6[C@@]24CCN5C)C7=CC=CC=C7

InChI

InChIKey=ZXMATOLJMGPKMS-WVFXMMILSA-N
InChI=1S/C28H32N2O2.2ClH/c1-25-17-26-11-12-28(25,32-3)24(29-23(25)18-7-5-4-6-8-18)27(26)13-14-30(2)22(26)15-19-9-10-20(31)16-21(19)27;;/h4-12,16,22-24,29,31H,13-15,17H2,1-3H3;2*1H/t22-,23-,24+,25+,26-,27+,28+;;/m1../s1

HIDE SMILES / InChI

Molecular Formula C28H32N2O2
Molecular Weight 428.5659
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 7 / 7
E/Z Centers 0
Optical Activity UNSPECIFIED

Molecular Formula ClH
Molecular Weight 36.461
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 18:11:24 GMT 2023
Edited
by admin
on Sat Dec 16 18:11:24 GMT 2023
Record UNII
6E7H4V47ZH
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
BU-72 DIHYDROCHLORIDE
Code English
6,11B-(IMINOETHANO)-3,5A-METHANO-1H-NAPHTH(2,1-G)INDOL-10-OL, 2,3,3A,6,7,11C-HEXAHYDRO-3A-METHOXY-3,14-DIMETHYL-2-PHENYL-, HYDROCHLORIDE (1:2), (2R,3S,3AR,5AR,6R,11BR,11CS)-
Systematic Name English
Code System Code Type Description
PUBCHEM
163203507
Created by admin on Sat Dec 16 18:11:24 GMT 2023 , Edited by admin on Sat Dec 16 18:11:24 GMT 2023
PRIMARY
CAS
498547-21-0
Created by admin on Sat Dec 16 18:11:24 GMT 2023 , Edited by admin on Sat Dec 16 18:11:24 GMT 2023
PRIMARY
FDA UNII
6E7H4V47ZH
Created by admin on Sat Dec 16 18:11:24 GMT 2023 , Edited by admin on Sat Dec 16 18:11:24 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> SALT/SOLVATE
Related Record Type Details
ACTIVE MOIETY