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Details

Stereochemistry ABSOLUTE
Molecular Formula C43H53NO15
Molecular Weight 823.8803
Optical Activity UNSPECIFIED
Defined Stereocenters 11 / 11
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of RPR-104952

SMILES

CC1=C2[C@]([H])(C(=O)[C@]3(C)[C@]([H])(C[C@]4([H])[C@@](CO4)([C@@]3([H])[C@@]([H])([C@](C[C@]1([H])OC(=O)[C@@]([H])([C@]([H])(c5ccccc5)N=C(O)OC(C)(C)CO)O)(C2(C)C)O)OC(=O)c6ccccc6)OC(=O)C)O)O

InChI

InChIKey=HABZZLXXUPZIJD-VCVYQWHSSA-N
InChI=1S/C43H53NO15/c1-22-26(56-37(52)32(49)30(24-14-10-8-11-15-24)44-38(53)59-39(3,4)20-45)19-43(54)35(57-36(51)25-16-12-9-13-17-25)33-41(7,34(50)31(48)29(22)40(43,5)6)27(47)18-28-42(33,21-55-28)58-23(2)46/h8-17,26-28,30-33,35,45,47-49,54H,18-21H2,1-7H3,(H,44,53)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1

HIDE SMILES / InChI

Molecular Formula C43H53NO15
Molecular Weight 823.8803
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 10 / 11
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 12:14:41 UTC 2021
Edited
by admin
on Sat Jun 26 12:14:41 UTC 2021
Record UNII
I56A6D7JJV
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
RPR-104952
Common Name English
BENZENEPROPANOIC ACID, .ALPHA.-HYDROXY-.BETA.-(((2-HYDROXY-1,1-DIMETHYLETHOXY)CARBONYL)AMINO)-, (2AR,4S,4AS,6R,9S,11S,12S,12AR,12BS)-12B-(ACETYLOXY)-12-(BENZOYLOXY)-2A,3,4,4A,5,6,9,10,11,12,12A,12B-DODECAHYDRO-4,6,11-TRIHYDROXY-4A,8,13,13-TETRAMETHYL-5-O
Systematic Name English
RPR-104952, (-)-
Code English
Code System Code Type Description
PUBCHEM
15765778
Created by admin on Sat Jun 26 12:14:41 UTC 2021 , Edited by admin on Sat Jun 26 12:14:41 UTC 2021
PRIMARY
EPA CompTox
154044-57-2
Created by admin on Sat Jun 26 12:14:41 UTC 2021 , Edited by admin on Sat Jun 26 12:14:41 UTC 2021
PRIMARY
FDA UNII
I56A6D7JJV
Created by admin on Sat Jun 26 12:14:41 UTC 2021 , Edited by admin on Sat Jun 26 12:14:41 UTC 2021
PRIMARY
CAS
154044-57-2
Created by admin on Sat Jun 26 12:14:41 UTC 2021 , Edited by admin on Sat Jun 26 12:14:41 UTC 2021
PRIMARY
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