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

Details

Stereochemistry ABSOLUTE
Molecular Formula C96H177N39O24S
Molecular Weight 2293.744
Optical Activity UNSPECIFIED
Defined Stereocenters 20 / 20
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ALTERNATIVE DEFINITION for [ONILCAMOTIDE]

SMILES

CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](C)N)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(O)=O

InChI

InChIKey=BSLDVUIBJUKAAR-GXARRZNISA-N
InChI=1S/C96H177N39O24S/c1-12-50(8)72(88(155)131-64(91(158)159)42-48(4)5)133-86(153)66-30-22-40-135(66)90(157)65(46-160)121-70(140)45-118-76(143)54(25-17-35-112-92(102)103)122-79(146)58(27-19-37-114-94(106)107)125-80(147)59(28-20-38-115-95(108)109)124-78(145)55(23-13-15-33-97)126-85(152)63(43-68(101)138)130-82(149)56(24-14-16-34-98)123-81(148)60(29-21-39-116-96(110)111)128-87(154)71(49(6)7)132-83(150)61(31-32-67(100)137)127-84(151)62(41-47(2)3)120-69(139)44-117-75(142)52(10)119-77(144)57(26-18-36-113-93(104)105)129-89(156)73(53(11)136)134-74(141)51(9)99/h47-66,71-73,136,160H,12-46,97-99H2,1-11H3,(H2,100,137)(H2,101,138)(H,117,142)(H,118,143)(H,119,144)(H,120,139)(H,121,140)(H,122,146)(H,123,148)(H,124,145)(H,125,147)(H,126,152)(H,127,151)(H,128,154)(H,129,156)(H,130,149)(H,131,155)(H,132,150)(H,133,153)(H,134,141)(H,158,159)(H4,102,103,112)(H4,104,105,113)(H4,106,107,114)(H4,108,109,115)(H4,110,111,116)/t50-,51-,52-,53+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,71-,72-,73-/m0/s1

HIDE SMILES / InChI

Molecular Formula C96H177N39O24S
Molecular Weight 2293.744
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 20 / 20
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Wed Apr 02 11:35:39 GMT 2025
Edited
by admin
on Wed Apr 02 11:35:39 GMT 2025
Record UNII
UQE6KP7T0D
Record Status alternative
Record Version
  • Download
Related Record Type Details
Primary Definition