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Details

Stereochemistry ABSOLUTE
Molecular Formula C37H47N9O8
Molecular Weight 745.8246
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of CYCLOTHEONAMIDE B

SMILES

CC(=O)N[C@H]1CNC(=O)\C=C\[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H](CC3=CC=CC=C3)NC(=O)C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]4CCCN4C1=O

InChI

InChIKey=KVILZKPCTDRTNA-XRBZIDJVSA-N
InChI=1S/C37H47N9O8/c1-22(47)42-29-21-41-31(49)16-13-25(19-24-11-14-26(48)15-12-24)43-33(51)28(20-23-7-3-2-4-8-23)45-35(53)32(50)27(9-5-17-40-37(38)39)44-34(52)30-10-6-18-46(30)36(29)54/h2-4,7-8,11-16,25,27-30,48H,5-6,9-10,17-21H2,1H3,(H,41,49)(H,42,47)(H,43,51)(H,44,52)(H,45,53)(H4,38,39,40)/b16-13+/t25-,27+,28-,29+,30+/m1/s1

HIDE SMILES / InChI

Molecular Formula C37H47N9O8
Molecular Weight 745.8246
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 5 / 5
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Mon Mar 31 22:14:37 GMT 2025
Edited
by admin
on Mon Mar 31 22:14:37 GMT 2025
Record UNII
SJ7RXV4I9W
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
CYCLOTHEONAMIDE B
MI  
Common Name English
CYCLOTHEONAMIDE B [MI]
Preferred Name English
CYCLO((2S)-2-(ACETYLAMINO)-.BETA.-ALANYL-L-PROLYL-(3S)-3-AMINO-6-((AMINOIMINOMETHYL)AMINO)-2-OXOHEXANOYL-D-PHENYLALANYL-(2E,4S)-4-AMINO-5-(4-HYDROXYPHENYL)-2-PENTENOYL)
Systematic Name English
Code System Code Type Description
CAS
129033-05-2
Created by admin on Mon Mar 31 22:14:37 GMT 2025 , Edited by admin on Mon Mar 31 22:14:37 GMT 2025
PRIMARY
PUBCHEM
10395255
Created by admin on Mon Mar 31 22:14:37 GMT 2025 , Edited by admin on Mon Mar 31 22:14:37 GMT 2025
PRIMARY
FDA UNII
SJ7RXV4I9W
Created by admin on Mon Mar 31 22:14:37 GMT 2025 , Edited by admin on Mon Mar 31 22:14:37 GMT 2025
PRIMARY
MERCK INDEX
m4021
Created by admin on Mon Mar 31 22:14:37 GMT 2025 , Edited by admin on Mon Mar 31 22:14:37 GMT 2025
PRIMARY Merck Index