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CART (55-102) (rat)

CAT: 0926-FC109275-01Size: 0.5 mgDry Ice: NoHazardous: No
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CAS Number
209615-79-2
Smiles
CCC (C) C1C (=O) NCC (=O) NC (C (=O) NC (C (=O) NC2CSSCC (C (=O) NC (C (=O) NC (C (=O) NCC (=O) NC (C (=O) NC (C (=O) NC (CSSCC3C (=O) NC (C (=O) NC (C (=O) NC (C (=O) NC (C (=O) NC (C (=O) NC (C (=O) NC (CSSCC (C (=O) N4CCCC4C (=O) NC (C (=O) NCC (=O) NC (C (=O) NC (C (=O) N3) CO) C (C) O) CCCNC (=N) N) NC (=O) C (NC2=O) CC (=O) O) C (=O) NC (CC (C) C) C (=O) O) CCCCN) CC (C) C) CC (C) C) CC5=CC=CC=C5) CO) CC (=O) N) C (=O) NC (C (=O) NC (C (=O) NC (C (=O) NC (C (=O) NCC (=O) NC (C (=O) NC (C (=O) N1) CCCNC (=N) N) C) CCCCN) CCCNC (=N) N) C (C) C) C) CCC (=O) N) CCC (=O) O) C) CC (=O) O) NC (=O) C (CCSC) NC (=O) C6CCCN6C (=O) C (C (C) C) NC (=O) C (CCC (=O) N) NC (=O) CNC (=O) C (CC7=CC=C (C=C7) O) NC (=O) C (CCCCN) NC (=O) C (CCCCN) NC (=O) C (CCC (=O) O) NC (=O) C (CC8=CC=C (C=C8) O) NC (=O) C (C (C) CC) NC (=O) C9CCCN9C (=O) C (C (C) CC) N) CC (C) C) CCCCN
Molecular Formula
C226H367N65O65S7
Molecular Weight
5,259.19 g/mol
Controlled
No

Chemical Information

CART (55-102) (rat)
CAS Number209615-79-2
PubChem CID90488834
IUPAC Name2-[[91-[[2-[[1-[2-[[5-amino-2-[[2-[[2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-24,44,62-tris(4-aminobutyl)-9-(2-amino-2-oxoethyl)-76-(3-amino-3-oxopropyl)-15-benzyl-50-butan-2-yl-4a,53,65-tris(3-carbamimidamidopropyl)-79-(2-carboxyethyl)-35,88-bis(carboxymethyl)-10a-(1-hydroxyethyl)-12,13a-bis(hydroxymethyl)-56,71,85-trimethyl-18,21,41-tris(2-methylpropyl)-2a,5a,7,8a,10,11a,13,14a,16,19,22,25,34,37,40,43,46,49,52,55,58,61,64,67,70,73,75,78,81,84,87,90,96-tritriacontaoxo-68-propan-2-yl-3,4,29,30,93,94-hexathia-3a,6a,8,9a,11,12a,14,15a,17,20,23,26,33,36,39,42,45,48,51,54,57,60,63,66,69,72,74,77,80,83,86,89,97-tritriacontazatetracyclo[36.35.22.206,32.097,101]pentadecahectane-27-carbonyl]amino]-4-methylpentanoic acid
Molecular FormulaC226H367N65O65S7
Molecular Weight5259
XLogP-21.4
Topological Polar Surface Area2280
Hydrogen Bond Donor Count72
Hydrogen Bond Acceptor Count81
Rotatable Bond Count108
Heavy Atom Count363
Formal Charge0
Complexity12900
SMILES
CCC(C)C1C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC2CSSCC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(CSSCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)N4CCCC4C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N3)CO)C(C)O)CCCNC(=N)N)NC(=O)C(NC2=O)CC(=O)O)C(=O)NC(CC(C)C)C(=O)O)CCCCN)CC(C)C)CC(C)C)CC5=CC=CC=C5)CO)CC(=O)N)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N1)CCCNC(=N)N)C)CCCCN)CCCNC(=N)N)C(C)C)C)CCC(=O)N)CCC(=O)O)C)CC(=O)O)NC(=O)C(CCSC)NC(=O)C6CCCN6C(=O)C(C(C)C)NC(=O)C(CCC(=O)N)NC(=O)CNC(=O)C(CC7=CC=C(C=C7)O)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(CC8=CC=C(C=C8)O)NC(=O)C(C(C)CC)NC(=O)C9CCCN9C(=O)C(C(C)CC)N)CC(C)C)CCCCN
InChI
InChI=1S/C226H367N65O65S7/c1-24-117(16)175(235)221(353)290-85-44-58-162(290)215(347)288-179(119(18)26-3)218(350)274-147(94-126-61-65-128(296)66-62-126)202(334)262-140(70-74-172(307)308)193(325)259-132(50-32-37-78-229)188(320)258-133(51-33-38-79-230)190(322)269-145(93-125-59-63-127(295)64-60-125)186(318)248-100-168(302)254-137(67-71-163(232)297)197(329)286-177(116(14)15)222(354)291-86-45-57-161(291)214(346)264-141(75-87-357-23)195(327)280-155-106-359-360-107-156-211(343)273-150(97-174(311)312)205(337)283-159-110-363-362-109-158(212(344)275-151(223(355)356)91-114(10)11)279-191(323)134(52-34-39-80-231)260-199(331)142(88-111(4)5)267-200(332)143(89-112(6)7)268-203(335)146(92-124-46-28-27-29-47-124)270-206(338)152(103-292)276-204(336)148(95-165(234)299)271-209(341)157(282-207(339)153(104-293)277-219(351)180(123(22)294)284-170(304)102-247-185(317)130(53-40-81-242-224(236)237)263-213(345)160-56-43-84-289(160)220(159)352)108-361-358-105-154(278-194(326)139(68-72-164(233)298)261-192(324)138(69-73-171(305)306)255-167(301)99-245-181(313)120(19)251-198(330)149(96-173(309)310)272-210(155)342)208(340)252-122(21)183(315)285-176(115(12)13)217(349)265-135(54-41-82-243-225(238)239)189(321)257-129(48-30-35-76-227)184(316)246-98-166(300)250-121(20)182(314)256-136(55-42-83-244-226(240)241)196(328)287-178(118(17)25-2)216(348)249-101-169(303)253-131(49-31-36-77-228)187(319)266-144(90-113(8)9)201(333)281-156/h27-29,46-47,59-66,111-123,129-162,175-180,292-296H,24-26,30-45,48-58,67-110,227-231,235H2,1-23H3,(H2,232,297)(H2,233,298)(H2,234,299)(H,245,313)(H,246,316)(H,247,317)(H,248,318)(H,249,348)(H,250,300)(H,251,330)(H,252,340)(H,253,303)(H,254,302)(H,255,301)(H,256,314)(H,257,321)(H,258,320)(H,259,325)(H,260,331)(H,261,324)(H,262,334)(H,263,345)(H,264,346)(H,265,349)(H,266,319)(H,267,332)(H,268,335)(H,269,322)(H,270,338)(H,271,341)(H,272,342)(H,273,343)(H,274,350)(H,275,344)(H,276,336)(H,277,351)(H,278,326)(H,279,323)(H,280,327)(H,281,333)(H,282,339)(H,283,337)(H,284,304)(H,285,315)(H,286,329)(H,287,328)(H,288,347)(H,305,306)(H,307,308)(H,309,310)(H,311,312)(H,355,356)(H4,236,237,242)(H4,238,239,243)(H4,240,241,244)
InChIKey
XXBSYMBQWAWYIX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CART (55-102) (rat)
CAS: 209615-79-2
CID: 90488834
Formula: C226H367N65O65S7
MW: 5259
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight5259
XLogP3-21.4
Hydrogen Bond Donor Count72
Hydrogen Bond Acceptor Count81
Rotatable Bond Count108
Exact Mass5257.5522551
Monoisotopic Mass5255.5455454
Topological Polar Surface Area2280 Ų
Heavy Atom Count363
Formal Charge0
Complexity12900
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count47
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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