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

Details

Stereochemistry ABSOLUTE
Molecular Formula C72H131N19O20S
Molecular Weight 1614.991
Optical Activity UNSPECIFIED
Defined Stereocenters 16 / 16
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ALTERNATIVE DEFINITION for [12-C-p21 RAS (5-21)]

SMILES

CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCCN)C(C)C)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(O)=O

InChI

InChIKey=NAIORYQVGWCIOZ-ARULTAPOSA-N
InChI=1S/C72H131N19O20S/c1-18-40(14)57(72(110)111)90-71(109)58(43(17)93)91-64(102)46(27-34(2)3)83-60(98)42(16)80-65(103)48(32-92)85-62(100)45(24-20-22-26-74)81-50(94)29-77-67(105)53(36(6)7)86-52(96)31-76-59(97)41(15)79-66(104)49(33-112)82-51(95)30-78-68(106)54(37(8)9)88-70(108)56(39(12)13)89-69(107)55(38(10)11)87-63(101)47(28-35(4)5)84-61(99)44(75)23-19-21-25-73/h34-49,53-58,92-93,112H,18-33,73-75H2,1-17H3,(H,76,97)(H,77,105)(H,78,106)(H,79,104)(H,80,103)(H,81,94)(H,82,95)(H,83,98)(H,84,99)(H,85,100)(H,86,96)(H,87,101)(H,88,108)(H,89,107)(H,90,109)(H,91,102)(H,110,111)/t40-,41-,42-,43+,44-,45-,46-,47-,48-,49-,53-,54-,55-,56-,57-,58-/m0/s1

HIDE SMILES / InChI

Molecular Formula C72H131N19O20S
Molecular Weight 1614.991
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 16 / 16
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Wed Apr 02 21:23:39 GMT 2025
Edited
by admin
on Wed Apr 02 21:23:39 GMT 2025
Record UNII
7A6LE2EFR8
Record Status alternative
Record Version
  • Download
Related Record Type Details
Primary Definition