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

Details

Stereochemistry ABSOLUTE
Molecular Formula C220H282F2N34O86
Molecular Weight 4816.7661
Optical Activity UNSPECIFIED
Defined Stereocenters 57 / 57
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of Anbenitamab repodatecan asparagine modification

SMILES

CC[C@@]1(O)C(=O)OCC2=C1C=C3N(CC4=C5[C@H](CCC6=C5C(=CC(F)=C6C)N=C34)NC(=O)COCNC(=O)CNC(=O)[C@H](CC7=CC=CC=C7)NC(=O)CNC(=O)CNC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N8CC9=C(C=CC=C9)C%10=C(N(CC(=O)N[C@@H]%11[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]%11O[C@@H]%12[C@@H](CO)O[C@@H](O[C@H]%13[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]%13OC[C@H]%14O[C@@H](O[C@@H]%15[C@@H](CO)O[C@@H](O[C@@H]%16[C@@H](CO[C@@H]%17O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]%17O)O[C@@H](NC(=O)C[C@H](N)C(O)=O)[C@H](NC(C)=O)[C@H]%16O)[C@H](NC(C)=O)[C@H]%15O)[C@@H](O)[C@@H](O)[C@@H]%14O[C@H]%18O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]%18O[C@@H]%19O[C@H](CO)[C@@H](O[C@@H]%20O[C@H](CO)[C@H](O)[C@H](O)[C@H]%20NC(=O)CN%21N=NC%22=C%21C%23=CC=CC=C%23CN(C(=O)CCC(=O)NCCOCCOCCOCCOCCC(=O)NCC(=O)NCC(=O)N[C@@H](CC%24=CC=CC=C%24)C(=O)NCC(=O)NCOCC(=O)N[C@H]%25CCC%26=C(C)C(F)=CC%27=NC%28=C(CN%29C%28=CC%30=C(COC(=O)[C@]%30(O)CC)C%29=O)C%25=C%26%27)C%31=CC=CC=C%22%31)[C@H](O)[C@H]%19NC(C)=O)[C@H](NC(C)=O)[C@H]%12O)N=N%10)C%32=C8C=CC=C%32)C2=O

InChI

InChIKey=JCITXTRXWKMHKE-UAWMYEJOSA-N
InChI=1S/C220H282F2N34O86/c1-10-219(310)121-68-134-166-117(81-253(134)205(304)119(121)92-324-217(219)308)164-126(40-38-111-100(3)123(221)70-128(242-166)162(111)164)238-158(281)96-320-98-232-152(275)75-230-202(302)130(66-107-26-14-12-15-27-107)240-154(277)77-228-150(273)73-226-147(270)46-50-312-54-58-316-62-64-318-60-56-314-52-48-224-145(268)42-44-160(283)251-80-110-31-19-21-33-114(110)176-169(115-34-22-24-36-132(115)251)248-250-255(176)83-156(279)244-171-183(290)179(286)136(85-257)328-208(171)337-196-141(90-262)334-212(175(187(196)294)237-106(9)267)342-201-191(298)182(289)139(88-260)331-216(201)340-199-144(335-214(194(301)192(199)299)339-197-142(91-263)332-210(173(188(197)295)235-104(7)265)338-198-143(94-322-213-193(300)189(296)178(285)102(5)326-213)327-204(170(185(198)292)234-103(6)264)246-149(272)72-125(223)207(306)307)95-323-215-200(190(297)181(288)138(87-259)330-215)341-211-174(236-105(8)266)186(293)195(140(89-261)333-211)336-209-172(184(291)180(287)137(86-258)329-209)245-157(280)84-256-177-116-35-23-25-37-133(116)252(79-109-30-18-20-32-113(109)168(177)247-249-256)161(284)45-43-146(269)225-49-53-315-57-61-319-65-63-317-59-55-313-51-47-148(271)227-74-151(274)229-78-155(278)241-131(67-108-28-16-13-17-29-108)203(303)231-76-153(276)233-99-321-97-159(282)239-127-41-39-112-101(4)124(222)71-129-163(112)165(127)118-82-254-135(167(118)243-129)69-122-120(206(254)305)93-325-218(309)220(122,311)11-2/h12-37,68-71,102,125-127,130-131,136-144,170-175,178-201,204,208-216,257-263,285-301,310-311H,10-11,38-67,72-99,223H2,1-9H3,(H,224,268)(H,225,269)(H,226,270)(H,227,271)(H,228,273)(H,229,274)(H,230,302)(H,231,303)(H,232,275)(H,233,276)(H,234,264)(H,235,265)(H,236,266)(H,237,267)(H,238,281)(H,239,282)(H,240,277)(H,241,278)(H,244,279)(H,245,280)(H,246,272)(H,306,307)/t102-,125-,126-,127-,130-,131-,136+,137+,138+,139+,140+,141+,142+,143+,144+,170+,171+,172+,173+,174+,175+,178+,179-,180-,181+,182+,183+,184+,185+,186+,187+,188+,189+,190-,191-,192+,193-,194-,195+,196+,197+,198+,199+,200-,201-,204+,208-,209-,210-,211-,212-,213+,214-,215-,216+,219-,220-/m0/s1

HIDE SMILES / InChI

Molecular Formula C220H282F2N34O86
Molecular Weight 4816.7661
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 57 / 57
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Wed Apr 02 21:02:38 GMT 2025
Edited
by admin
on Wed Apr 02 21:02:38 GMT 2025
Record UNII
AZ4UZN9LF2
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
Anbenitamab repodatecan asparagine modification
Preferred Name English
Code System Code Type Description
FDA UNII
AZ4UZN9LF2
Created by admin on Wed Apr 02 21:02:38 GMT 2025 , Edited by admin on Wed Apr 02 21:02:38 GMT 2025
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