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Details

Stereochemistry ABSOLUTE
Molecular Formula C89H102ClN9O36
Molecular Weight 1909.254
Optical Activity UNSPECIFIED
Defined Stereocenters 31 / 31
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of AVOPARCIN-.ALPHA.

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=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=JWFVWARSGMYXRN-HTQQBIQNSA-N
InChI=1S/C89H102ClN9O36/c1-31-67(106)47(91)26-58(124-31)130-52-28-53-46(90)20-38(52)21-49-80(116)98-65(86(122)123)45-24-41(103)25-51(105)60(45)44-19-37(11-18-50(44)104)63(82(118)94-49)96-84(120)64-39-22-54(78(55(23-39)129-53)135-89-79(74(113)71(110)57(30-101)132-89)133-59-27-48(92)68(107)32(2)125-59)127-42-16-9-36(10-17-42)77(134-88-76(115)73(112)70(109)56(29-100)131-88)66(85(121)95-62(83(119)97-64)35-5-12-40(102)13-6-35)99-81(117)61(93-4)34-7-14-43(15-8-34)128-87-75(114)72(111)69(108)33(3)126-87/h5-20,22-25,28,31-33,47-49,56-59,61-77,79,87-89,93,100-115H,21,26-27,29-30,91-92H2,1-4H3,(H,94,118)(H,95,121)(H,96,120)(H,97,119)(H,98,116)(H,99,117)(H,122,123)/t31-,32-,33-,47+,48+,49-,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 C89H102ClN9O36
Molecular Weight 1909.254
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 Sat Dec 16 01:57:46 GMT 2023
Edited
by admin
on Sat Dec 16 01:57:46 GMT 2023
Record UNII
I4J49AU691
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
AVOPARCIN-.ALPHA.
Common Name English
.ALPHA.-AVOPARCIN [MI]
Common Name English
.ALPHA.-AVOPARCIN
MI  
Common Name English
Code System Code Type Description
CAS
73957-86-5
Created by admin on Sat Dec 16 01:57:46 GMT 2023 , Edited by admin on Sat Dec 16 01:57:46 GMT 2023
PRIMARY
ECHA (EC/EINECS)
277-650-9
Created by admin on Sat Dec 16 01:57:46 GMT 2023 , Edited by admin on Sat Dec 16 01:57:46 GMT 2023
PRIMARY
PUBCHEM
20055225
Created by admin on Sat Dec 16 01:57:46 GMT 2023 , Edited by admin on Sat Dec 16 01:57:46 GMT 2023
PRIMARY
EPA CompTox
DTXSID001016501
Created by admin on Sat Dec 16 01:57:46 GMT 2023 , Edited by admin on Sat Dec 16 01:57:46 GMT 2023
PRIMARY
MERCK INDEX
m2152
Created by admin on Sat Dec 16 01:57:46 GMT 2023 , Edited by admin on Sat Dec 16 01:57:46 GMT 2023
PRIMARY Merck Index
FDA UNII
I4J49AU691
Created by admin on Sat Dec 16 01:57:46 GMT 2023 , Edited by admin on Sat Dec 16 01:57:46 GMT 2023
PRIMARY