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Details

Stereochemistry ABSOLUTE
Molecular Formula C89H101Cl2N9O36
Molecular Weight 1943.699
Optical Activity UNSPECIFIED
Defined Stereocenters 31 / 31
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of AVOPARCIN-.BETA.

SMILES

CN[C@H](C(=O)N[C@@H]1[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]2O)C3=CC=C(OC4=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@H]6C[C@@H](N)[C@@H](O)[C@H](C)O6)C7=CC(=C4)[C@@H](NC(=O)[C@@H](NC1=O)C8=CC=C(O)C(Cl)=C8)C(=O)N[C@@H]9C%10=CC(=C(O)C=C%10)C%11=C(C=C(O)C=C%11O)[C@@H](NC(=O)[C@H](CC%12=C(O[C@H]%13C[C@@H](N)[C@@H](O)[C@H](C)O%13)C=C(O7)C(Cl)=C%12)NC9=O)C(O)=O)C=C3)C%14=CC=C(O[C@@H]%15O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%15O)C=C%14

InChI

InChIKey=CASDGWYZIKZSQE-ZUWMJMDKSA-N
InChI=1S/C89H101Cl2N9O36/c1-30-67(107)46(92)25-58(125-30)131-52-27-53-45(91)19-37(52)20-48-80(117)99-65(86(123)124)43-23-39(103)24-51(106)60(43)42-17-35(9-15-49(42)104)62(82(119)95-48)96-84(121)64-38-21-54(78(55(22-38)130-53)136-89-79(74(114)71(111)57(29-102)133-89)134-59-26-47(93)68(108)31(2)126-59)128-40-13-7-34(8-14-40)77(135-88-76(116)73(113)70(110)56(28-101)132-88)66(85(122)97-63(83(120)98-64)36-10-16-50(105)44(90)18-36)100-81(118)61(94-4)33-5-11-41(12-6-33)129-87-75(115)72(112)69(109)32(3)127-87/h5-19,21-24,27,30-32,46-48,56-59,61-77,79,87-89,94,101-116H,20,25-26,28-29,92-93H2,1-4H3,(H,95,119)(H,96,121)(H,97,122)(H,98,120)(H,99,117)(H,100,118)(H,123,124)/t30-,31-,32-,46+,47+,48-,56-,57+,58-,59-,61-,62+,63-,64+,65+,66+,67-,68-,69-,70-,71+,72+,73+,74-,75+,76+,77+,79+,87-,88-,89-/m0/s1

HIDE SMILES / InChI

Molecular Formula C89H101Cl2N9O36
Molecular Weight 1943.699
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 31 / 31
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Fri Dec 15 18:12:29 GMT 2023
Edited
by admin
on Fri Dec 15 18:12:29 GMT 2023
Record UNII
W47D7146JL
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
AVOPARCIN-.BETA.
Common Name English
.BETA.-AVOPARCIN
MI  
Common Name English
AVOPARCIN .ALPHA., 49-CHLORO
Common Name English
.BETA.-AVOPARCIN [MI]
Common Name English
Code System Code Type Description
MERCK INDEX
m2152
Created by admin on Fri Dec 15 18:12:29 GMT 2023 , Edited by admin on Fri Dec 15 18:12:29 GMT 2023
PRIMARY Merck Index
FDA UNII
W47D7146JL
Created by admin on Fri Dec 15 18:12:29 GMT 2023 , Edited by admin on Fri Dec 15 18:12:29 GMT 2023
PRIMARY
EPA CompTox
DTXSID701016502
Created by admin on Fri Dec 15 18:12:29 GMT 2023 , Edited by admin on Fri Dec 15 18:12:29 GMT 2023
PRIMARY
PUBCHEM
20055226
Created by admin on Fri Dec 15 18:12:29 GMT 2023 , Edited by admin on Fri Dec 15 18:12:29 GMT 2023
PRIMARY
CAS
73957-87-6
Created by admin on Fri Dec 15 18:12:29 GMT 2023 , Edited by admin on Fri Dec 15 18:12:29 GMT 2023
PRIMARY