Please Wait
Applying Filters...
Menu
Xls
2D Structure
Also known as: Anbenitamab repodatecan asparagine modification
Molecular Formula
C220H282F2N34O86
Molecular Weight
4817  g/mol
InChI Key
JCITXTRXWKMHKE-UAWMYEJOSA-N
FDA UNII
AZ4UZN9LF2

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4R,5S,6R)-5-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-[[2-[13-[4-[2-[2-[2-[2-[3-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-[[2-[13-[4-[2-[2-[2-[2-[3-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]acetyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]amino]-2-amino-4-oxobutanoic acid
2.1.2 InChI
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
2.1.3 InChI Key
JCITXTRXWKMHKE-UAWMYEJOSA-N
2.2 Other Identifiers
2.2.1 UNII
AZ4UZN9LF2
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. Anbenitamab Repodatecan Asparagine Modification

2.4 Create Date
2025-03-11
3 Chemical and Physical Properties
Molecular Weight 4817 g/mol
Molecular Formula C220H282F2N34O86
XLogP3-23
Hydrogen Bond Donor Count49
Hydrogen Bond Acceptor Count95
Rotatable Bond Count109
Exact Mass Da
Monoisotopic Mass Da
Topological Polar Surface Area1690
Heavy Atom Count342
Formal Charge0
Complexity12000
Isotope Atom Count0
Defined Atom Stereocenter Count57
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1