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Details

Stereochemistry ABSOLUTE
Molecular Formula C107H138Cl2N26O31
Molecular Weight 2355.302
Optical Activity UNSPECIFIED
Defined Stereocenters 21 / 21
E/Z Centers 2
Charge 0

SHOW SMILES / InChI
Structure of ENRAMYCIN A

SMILES

CC(C)CCCC\C=C\C=C/C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](C[C@@H]2CN=C(N)N2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](C[C@@H]3CN=C(N)N3)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](CCCN)NC(=O)[C@H](NC1=O)C4=CC=C(O)C=C4)[C@@H](C)O)C5=CC=C(O)C=C5)C6=CC=C(O)C=C6)[C@H](C)O)C7=CC=C(O)C=C7)C8=CC(Cl)=C(O)C(Cl)=C8)C9=CC=C(O)C=C9

InChI

InChIKey=IPZGNBNNEDCXBK-SWEPSTQMSA-N
InChI=1S/C107H138Cl2N26O31/c1-50(2)15-11-9-7-8-10-12-18-76(144)121-74(45-78(146)147)94(154)129-81-54(6)166-104(164)87(59-27-37-67(143)38-28-59)135-89(149)51(3)118-92(152)72(43-61-46-116-105(111)119-61)122-77(145)48-115-96(156)86(60-41-68(108)88(148)69(109)42-60)131-95(155)75(49-136)126-101(161)82(55-19-29-63(139)30-20-55)130-93(153)73(44-62-47-117-106(112)120-62)125-90(150)71(17-14-40-114-107(113)165)123-97(157)79(52(4)137)128-102(162)84(57-23-33-65(141)34-24-57)134-103(163)85(58-25-35-66(142)36-26-58)132-98(158)80(53(5)138)127-91(151)70(16-13-39-110)124-100(160)83(133-99(81)159)56-21-31-64(140)32-22-56/h8,10,12,18-38,41-42,50-54,61-62,70-75,79-87,136-143,148H,7,9,11,13-17,39-40,43-49,110H2,1-6H3,(H,115,156)(H,118,152)(H,121,144)(H,122,145)(H,123,157)(H,124,160)(H,125,150)(H,126,161)(H,127,151)(H,128,162)(H,129,154)(H,130,153)(H,131,155)(H,132,158)(H,133,159)(H,134,163)(H,135,149)(H,146,147)(H3,111,116,119)(H3,112,117,120)(H3,113,114,165)/b10-8+,18-12-/t51-,52+,53-,54-,61-,62-,70-,71+,72+,73-,74+,75-,79+,80-,81+,82+,83-,84-,85+,86+,87+/m1/s1

HIDE SMILES / InChI

Molecular Formula C107H138Cl2N26O31
Molecular Weight 2355.302
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 21 / 21
E/Z Centers 5
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 07:48:51 GMT 2023
Edited
by admin
on Sat Dec 16 07:48:51 GMT 2023
Record UNII
09I5H1AG37
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
ENRAMYCIN A
Common Name English
ENDURACIDIN A
Common Name English
Code System Code Type Description
FDA UNII
09I5H1AG37
Created by admin on Sat Dec 16 07:48:51 GMT 2023 , Edited by admin on Sat Dec 16 07:48:51 GMT 2023
PRIMARY
CAS
34438-27-2
Created by admin on Sat Dec 16 07:48:51 GMT 2023 , Edited by admin on Sat Dec 16 07:48:51 GMT 2023
PRIMARY
PUBCHEM
71587114
Created by admin on Sat Dec 16 07:48:51 GMT 2023 , Edited by admin on Sat Dec 16 07:48:51 GMT 2023
PRIMARY
Related Record Type Details
ACTIVE MOIETY