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

Details

Stereochemistry ABSOLUTE
Molecular Formula C101H147N19O20
Molecular Weight 1947.3632
Optical Activity UNSPECIFIED
Defined Stereocenters 15 / 15
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of HYDROXYMETHYL ISOLEUCINEGRAMICIDIN B

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=CC=CC=C3)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC4=CN(CO)C5=C4C=CC=C5)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC6=CN(CO)C7=C6C=CC=C7)C(=O)NCCO

InChI

InChIKey=FCDOOBXGUARRNA-NDOZXTJCSA-N
InChI=1S/C101H147N19O20/c1-19-62(16)87(104-51-122)98(137)103-47-83(126)105-63(17)88(127)107-72(39-55(2)3)91(130)106-64(18)89(128)115-85(60(12)13)100(139)117-86(61(14)15)101(140)116-84(59(10)11)99(138)114-79(46-68-50-120(54-125)82-36-28-25-33-71(68)82)97(136)110-73(40-56(4)5)92(131)111-76(43-65-29-21-20-22-30-65)95(134)108-75(42-58(8)9)94(133)113-78(45-67-49-119(53-124)81-35-27-24-32-70(67)81)96(135)109-74(41-57(6)7)93(132)112-77(90(129)102-37-38-121)44-66-48-118(52-123)80-34-26-23-31-69(66)80/h20-36,48-51,55-64,72-79,84-87,121,123-125H,19,37-47,52-54H2,1-18H3,(H,102,129)(H,103,137)(H,104,122)(H,105,126)(H,106,130)(H,107,127)(H,108,134)(H,109,135)(H,110,136)(H,111,131)(H,112,132)(H,113,133)(H,114,138)(H,115,128)(H,116,140)(H,117,139)/t62-,63-,64-,72+,73+,74+,75+,76-,77-,78-,79-,84+,85+,86-,87-/m0/s1

HIDE SMILES / InChI

Molecular Formula C101H147N19O20
Molecular Weight 1947.3632
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 10:31:04 GMT 2023
Edited
by admin
on Sat Dec 16 10:31:04 GMT 2023
Record UNII
0H6O3AQS7D
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
HYDROXYMETHYL ISOLEUCINEGRAMICIDIN B
Common Name English
Code System Code Type Description
FDA UNII
0H6O3AQS7D
Created by admin on Sat Dec 16 10:31:04 GMT 2023 , Edited by admin on Sat Dec 16 10:31:04 GMT 2023
PRIMARY
PUBCHEM
131634481
Created by admin on Sat Dec 16 10:31:04 GMT 2023 , Edited by admin on Sat Dec 16 10:31:04 GMT 2023
PRIMARY