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

Details

Stereochemistry ABSOLUTE
Molecular Formula C104H150N20O21
Molecular Weight 2016.4252
Optical Activity UNSPECIFIED
Defined Stereocenters 15 / 15
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of HYDROXYMETHYL ISOLEUCINEGRAMICIDIN A

SMILES

[H][C@](NC=O)([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](CC1=CN(CO)C2=C1C=CC=C2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC3=CN(CO)C4=C3C=CC=C4)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC5=CN(CO)C6=C5C=CC=C6)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC7=CN(CO)C8=C7C=CC=C8)C(=O)NCCO

InChI

InChIKey=BRSONRHQVCVMGW-BIZPNQEKSA-N
InChI=1S/C104H150N20O21/c1-19-63(16)90(107-51-126)101(142)106-46-86(131)108-64(17)91(132)110-74(38-56(2)3)94(135)109-65(18)92(133)118-88(61(12)13)103(144)120-89(62(14)15)104(145)119-87(60(10)11)102(143)117-81(45-69-50-124(55-130)85-35-27-23-31-73(69)85)100(141)113-77(41-59(8)9)97(138)116-80(44-68-49-123(54-129)84-34-26-22-30-72(68)84)99(140)112-76(40-58(6)7)96(137)115-79(43-67-48-122(53-128)83-33-25-21-29-71(67)83)98(139)111-75(39-57(4)5)95(136)114-78(93(134)105-36-37-125)42-66-47-121(52-127)82-32-24-20-28-70(66)82/h20-35,47-51,56-65,74-81,87-90,125,127-130H,19,36-46,52-55H2,1-18H3,(H,105,134)(H,106,142)(H,107,126)(H,108,131)(H,109,135)(H,110,132)(H,111,139)(H,112,140)(H,113,141)(H,114,136)(H,115,137)(H,116,138)(H,117,143)(H,118,133)(H,119,145)(H,120,144)/t63-,64-,65-,74+,75+,76+,77+,78-,79-,80-,81-,87+,88+,89-,90-/m0/s1

HIDE SMILES / InChI

Molecular Formula C104H150N20O21
Molecular Weight 2016.4252
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 15 / 15
E/Z Centers 9
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 10:31:38 GMT 2023
Edited
by admin
on Sat Dec 16 10:31:38 GMT 2023
Record UNII
QYD43QC3ER
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
HYDROXYMETHYL ISOLEUCINEGRAMICIDIN A
Common Name English
Code System Code Type Description
PUBCHEM
131634757
Created by admin on Sat Dec 16 10:31:38 GMT 2023 , Edited by admin on Sat Dec 16 10:31:38 GMT 2023
PRIMARY
FDA UNII
QYD43QC3ER
Created by admin on Sat Dec 16 10:31:38 GMT 2023 , Edited by admin on Sat Dec 16 10:31:38 GMT 2023
PRIMARY