General Information of the Compound
| Compound ID |
CP0915837
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
18-[[4-[2-[2-[2-[6-[[(21R,24S,27S,30S,33S,36S,39S,42R)-21-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-42-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-2-methylpropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-24-(4-aminobutyl)-33,36,39-tris(2-carboxyethyl)-27,30-dimethyl-4,12,16,23,26,29,32,35,38,41,47,48,49-tridecaoxo-19,44-dithia-1,5,11,15,22,25,28,31,34,37,40-undecazatricyclo[43.2.1.115,18]nonatetracontane-10-carbonyl]amino]hexylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C244H371N55O78S2
|
||||||||||||||||||
| Molecular Weight |
5387.093
|
||||||||||||||||||
| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CSC2CC(=O)N(CCC(=O)NC(C(=O)NCCCCCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)CCCCNC(=O)CCN3C(=O)CC(SC[C@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc4c[nH]cn4)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N1)C3=O)C2=O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C244H371N55O78S2/c1-17-132(7)199(231(362)271-151(58-40-44-92-245)209(340)257-121-185(314)265-159(61-42-46-94-247)237(368)294-99-50-62-173(294)229(360)283-170(125-302)225(356)282-169(124-301)211(342)259-120-184(313)261-136(11)236(367)296-101-52-64-175(296)239(370)297-102-53-65-176(297)238(369)295-100-51-63-174(295)228(359)281-168(123-300)204(250)335)289-221(352)161(108-130(3)4)274-219(350)165(112-143-118-256-149-57-39-38-56-147(143)149)277-217(348)157(81-88-195(329)330)272-232(363)200(133(8)18-2)290-222(353)163(109-140-54-34-33-35-55-140)276-227(358)172-128-379-178-117-189(318)299(241(178)372)104-91-183(312)264-150(208(339)255-97-48-32-31-47-95-253-187(316)126-377-107-106-376-105-98-254-180(309)83-76-160(242(373)374)266-182(311)66-36-29-27-25-23-21-19-20-22-24-26-28-30-37-67-190(319)320)60-43-49-96-252-181(310)90-103-298-188(317)116-177(240(298)371)378-127-171(226(357)270-156(80-87-194(327)328)215(346)269-155(79-86-193(325)326)214(345)268-154(78-85-192(323)324)212(343)263-134(9)205(336)262-135(10)206(337)267-152(213(344)284-172)59-41-45-93-246)285-218(349)162(110-141-68-72-145(306)73-69-141)275-216(347)158(82-89-196(331)332)273-234(365)203(139(14)305)292-230(361)198(131(5)6)288-224(355)167(115-197(333)334)278-220(351)166(114-179(249)308)280-235(366)202(138(13)304)291-223(354)164(111-142-70-74-146(307)75-71-142)279-233(364)201(137(12)303)287-186(315)122-258-210(341)153(77-84-191(321)322)286-243(375)244(15,16)293-207(338)148(248)113-144-119-251-129-260-144/h33-35,38-39,54-57,68-75,118-119,129-139,148,150-178,198-203,256,300-307H,17-32,36-37,40-53,58-67,76-117,120-128,245-248H2,1-16H3,(H2,249,308)(H2,250,335)(H,251,260)(H,252,310)(H,253,316)(H,254,309)(H,255,339)(H,257,340)(H,258,341)(H,259,342)(H,261,313)(H,262,336)(H,263,343)(H,264,312)(H,265,314)(H,266,311)(H,267,337)(H,268,345)(H,269,346)(H,270,357)(H,271,362)(H,272,363)(H,273,365)(H,274,350)(H,275,347)(H,276,358)(H,277,348)(H,278,351)(H,279,364)(H,280,366)(H,281,359)(H,282,356)(H,283,360)(H,284,344)(H,285,349)(H,286,375)(H,287,315)(H,288,355)(H,289,352)(H,290,353)(H,291,354)(H,292,361)(H,293,338)(H,319,320)(H,321,322)(H,323,324)(H,325,326)(H,327,328)(H,329,330)(H,331,332)(H,333,334)(H,373,374)/t132-,133-,134-,135-,136-,137+,138+,139+,148-,150?,151-,152-,153-,154-,155-,156-,157-,158-,159-,160?,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177?,178?,198-,199-,200-,201-,202-,203-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
SRUAXMBPXHPSMB-KYZXUCSASA-N
|
||||||||||||||||||
| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
|
|---|
Table of Molecular Bioactivities Related to the Compound