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Details

Stereochemistry ABSOLUTE
Molecular Formula C44H69NO12
Molecular Weight 804.0182
Optical Activity UNSPECIFIED
Defined Stereocenters 14 / 14
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of ISO-FK-506

SMILES

[H][C@]12O[C@](O)([C@H](C)C[C@@H]1OC)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O[C@@H](CC(=O)[C@H](CC=C)\C=C(C)\C[C@H](C)C[C@@H]2OC)[C@@H](C)[C@H](O)C(\C)=C\[C@@H]4CC[C@@H](O)[C@@H](C4)OC

InChI

InChIKey=YXGKFJMGANONSQ-YSAQBHCASA-N
InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-35(24-34(31)47)29(6)39(48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-33,35-40,46,48,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,35-,36+,37-,38-,39+,40+,44+/m0/s1

HIDE SMILES / InChI

Molecular Formula C44H69NO12
Molecular Weight 804.0182
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 14 / 14
E/Z Centers 1
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Thu Jul 06 23:53:27 UTC 2023
Edited
by admin
on Thu Jul 06 23:53:27 UTC 2023
Record UNII
AP3VG6M3W4
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
ISO-FK-506
Code English
ISO-FK 506
Code English
13,17-EPOXY-3H-PYRIDO(2,1-C)(1,4)OXAAZACYCLOHENEICOSINE-1,5,18,19(4H,21H)-TETRONE, 6,9,10,11,12,13,14,15,16,17,22,23,24,24A-TETRADECAHYDRO-17-HYDROXY-3-(2-HYDROXY-4-(4-HYDROXY-3-METHOXYCYCLOHEXYL)-1,3-DIMETHYL-3-BUTENYL)-12,14-DIMETHOXY-8,10,16-TRIMETHYL
Common Name English
Code System Code Type Description
EPA CompTox
DTXSID30857882
Created by admin on Thu Jul 06 23:53:27 UTC 2023 , Edited by admin on Thu Jul 06 23:53:27 UTC 2023
PRIMARY
PUBCHEM
14724720
Created by admin on Thu Jul 06 23:53:27 UTC 2023 , Edited by admin on Thu Jul 06 23:53:27 UTC 2023
PRIMARY
CAS
134590-88-8
Created by admin on Thu Jul 06 23:53:27 UTC 2023 , Edited by admin on Thu Jul 06 23:53:27 UTC 2023
PRIMARY
FDA UNII
AP3VG6M3W4
Created by admin on Thu Jul 06 23:53:27 UTC 2023 , Edited by admin on Thu Jul 06 23:53:27 UTC 2023
PRIMARY
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