U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry UNKNOWN
Molecular Formula C108H140Cl2N26O31
Molecular Weight 2369.329
Optical Activity UNSPECIFIED
Defined Stereocenters 21 / 22
E/Z Centers 2
Charge 0

SHOW SMILES / InChI
Structure of ENRAMYCIN B

SMILES

CCC(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=JPYWPHBUMZRLPO-DLYWSANHSA-N
InChI=1S/C108H140Cl2N26O31/c1-7-51(2)16-12-10-8-9-11-13-19-77(145)122-75(46-79(147)148)95(155)130-82-55(6)167-105(165)88(60-28-38-68(144)39-29-60)136-90(150)52(3)119-93(153)73(44-62-47-117-106(112)120-62)123-78(146)49-116-97(157)87(61-42-69(109)89(149)70(110)43-61)132-96(156)76(50-137)127-102(162)83(56-20-30-64(140)31-21-56)131-94(154)74(45-63-48-118-107(113)121-63)126-91(151)72(18-15-41-115-108(114)166)124-98(158)80(53(4)138)129-103(163)85(58-24-34-66(142)35-25-58)135-104(164)86(59-26-36-67(143)37-27-59)133-99(159)81(54(5)139)128-92(152)71(17-14-40-111)125-101(161)84(134-100(82)160)57-22-32-65(141)33-23-57/h9,11,13,19-39,42-43,51-55,62-63,71-76,80-88,137-144,149H,7-8,10,12,14-18,40-41,44-50,111H2,1-6H3,(H,116,157)(H,119,153)(H,122,145)(H,123,146)(H,124,158)(H,125,161)(H,126,151)(H,127,162)(H,128,152)(H,129,163)(H,130,155)(H,131,154)(H,132,156)(H,133,159)(H,134,160)(H,135,164)(H,136,150)(H,147,148)(H3,112,117,120)(H3,113,118,121)(H3,114,115,166)/b11-9+,19-13-/t51?,52-,53+,54-,55-,62-,63-,71-,72+,73+,74-,75+,76-,80+,81-,82+,83+,84-,85-,86+,87+,88+/m1/s1

HIDE SMILES / InChI

Molecular Formula C108H140Cl2N26O31
Molecular Weight 2369.329
Charge 0
Count
Stereochemistry EPIMERIC
Additional Stereochemistry No
Defined Stereocenters 21 / 22
E/Z Centers 5
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 07:38:46 GMT 2023
Edited
by admin
on Sat Dec 16 07:38:46 GMT 2023
Record UNII
5TQ7Z201B8
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
ENRAMYCIN B
Common Name English
ENDURACIDIN B
Common Name English
Code System Code Type Description
FDA UNII
5TQ7Z201B8
Created by admin on Sat Dec 16 07:38:46 GMT 2023 , Edited by admin on Sat Dec 16 07:38:46 GMT 2023
PRIMARY
PUBCHEM
71587125
Created by admin on Sat Dec 16 07:38:46 GMT 2023 , Edited by admin on Sat Dec 16 07:38:46 GMT 2023
PRIMARY
CAS
34304-21-7
Created by admin on Sat Dec 16 07:38:46 GMT 2023 , Edited by admin on Sat Dec 16 07:38:46 GMT 2023
PRIMARY