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

Details

Stereochemistry ABSOLUTE
Molecular Formula C75H123N27O21
Molecular Weight 1738.9474
Optical Activity UNSPECIFIED
Defined Stereocenters 16 / 16
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ALTERNATIVE DEFINITION for [MSC-2304479A]

SMILES

CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCCN2)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC3=CC=CC=C3)C(N)=O

InChI

InChIKey=ZFAYHIPLPOCBBP-AJBZAMJLSA-N
InChI=1S/C75H123N27O21/c1-8-38(5)57(70(121)88-33-53(105)91-44(20-14-24-85-73(77)78)62(113)94-47(60(76)111)28-41-17-11-10-12-18-41)101-69(120)52(35-103)99-67(118)50(30-55(107)108)97-65(116)48(27-37(3)4)98-72(123)58(39(6)9-2)100-54(106)34-89-71(122)59(40(7)104)102-68(119)51(31-56(109)110)96-64(115)46(22-16-26-87-75(81)82)93-66(117)49(29-42-32-83-36-90-42)95-63(114)45(21-15-25-86-74(79)80)92-61(112)43-19-13-23-84-43/h10-12,17-18,32,36-40,43-52,57-59,84,103-104H,8-9,13-16,19-31,33-35H2,1-7H3,(H2,76,111)(H,83,90)(H,88,121)(H,89,122)(H,91,105)(H,92,112)(H,93,117)(H,94,113)(H,95,114)(H,96,115)(H,97,116)(H,98,123)(H,99,118)(H,100,106)(H,101,120)(H,102,119)(H,107,108)(H,109,110)(H4,77,78,85)(H4,79,80,86)(H4,81,82,87)/t38-,39-,40+,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,57-,58-,59-/m0/s1

HIDE SMILES / InChI

Approval Year