General Information of the Compound
Compound ID |
CP0870982
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Compound Name |
18-[2-[2-[2-[6-[[(21R,24S,27S,30S,33S,36S,39S,42R)-21-[[2-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]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]carbamoyl]-42-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(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]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-39-benzyl-24,36-bis[(2S)-butan-2-yl]-33-(2-carboxyethyl)-30-(1H-indol-3-ylmethyl)-27-(2-methylpropyl)-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-6-carbonyl]amino]hexylamino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid
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Structure |
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Formula |
C270H428N64O80S2
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Molecular Weight |
5914.896
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Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)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](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc2c[nH]cn2)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)CSC2CC(=O)N(CCC(=O)NC(C(=O)NCCCCCCNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)CCCCNC(=O)CCN3C(=O)CC(SC[C@@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N4CCC[C@H]4C(=O)N4CCC[C@H]4C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)NC1=O)C3=O)C2=O
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InChI |
InChI=1S/C270H428N64O80S2/c1-19-151(9)221-259(402)307-181(95-101-217(363)364)244(387)313-189(130-162-136-287-168-68-41-40-67-166(162)168)247(390)310-185(126-149(5)6)249(392)325-222(152(10)20-2)260(403)321-195(233(376)290-139-207(348)296-183(77-49-58-112-278)265(408)330-117-62-78-197(330)256(399)319-194(143-337)254(397)317-192(141-335)232(375)289-138-206(347)292-155(13)264(407)332-119-64-80-199(332)266(409)331-118-63-79-198(331)257(400)318-193(142-336)253(396)303-176(75-48-57-111-277)239(382)302-175(74-47-56-110-276)238(381)301-174(73-46-55-109-275)237(380)300-173(72-45-54-108-274)236(379)299-172(71-44-53-107-273)235(378)297-169(226(281)369)69-42-51-105-271)145-415-200-134-210(351)333(267(200)410)120-103-204(345)283-114-61-50-76-170(230(373)286-115-60-34-33-59-113-284-209(350)144-414-124-123-413-122-116-285-203(344)81-38-31-29-27-25-23-21-22-24-26-28-30-32-39-82-212(353)354)295-205(346)104-121-334-211(352)135-201(268(334)411)416-146-196(255(398)312-187(250(393)326-221)127-159-65-36-35-37-66-159)320-240(383)171(70-43-52-106-272)298-228(371)154(12)293-227(370)153(11)294-234(377)178(92-98-214(357)358)304-241(384)179(93-99-215(359)360)305-242(385)180(94-100-216(361)362)306-245(388)184(125-148(3)4)309-246(389)186(128-160-83-87-164(341)88-84-160)311-243(386)182(96-102-218(365)366)308-262(405)225(158(16)340)328-258(401)220(150(7)8)324-252(395)191(133-219(367)368)314-248(391)190(132-202(280)343)316-263(406)224(157(15)339)327-251(394)188(129-161-85-89-165(342)90-86-161)315-261(404)223(156(14)338)323-208(349)140-288-231(374)177(91-97-213(355)356)322-269(412)270(17,18)329-229(372)167(279)131-163-137-282-147-291-163/h35-37,40-41,65-68,83-90,136-137,147-158,167,169-201,220-225,287,335-342H,19-34,38-39,42-64,69-82,91-135,138-146,271-279H2,1-18H3,(H2,280,343)(H2,281,369)(H,282,291)(H,283,345)(H,284,350)(H,285,344)(H,286,373)(H,288,374)(H,289,375)(H,290,376)(H,292,347)(H,293,370)(H,294,377)(H,295,346)(H,296,348)(H,297,378)(H,298,371)(H,299,379)(H,300,380)(H,301,381)(H,302,382)(H,303,396)(H,304,384)(H,305,385)(H,306,388)(H,307,402)(H,308,405)(H,309,389)(H,310,390)(H,311,386)(H,312,398)(H,313,387)(H,314,391)(H,315,404)(H,316,406)(H,317,397)(H,318,400)(H,319,399)(H,320,383)(H,321,403)(H,322,412)(H,323,349)(H,324,395)(H,325,392)(H,326,393)(H,327,394)(H,328,401)(H,329,372)(H,353,354)(H,355,356)(H,357,358)(H,359,360)(H,361,362)(H,363,364)(H,365,366)(H,367,368)/t151-,152-,153-,154-,155-,156+,157+,158+,167-,169-,170?,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-,181-,182-,183-,184-,185-,186-,187-,188-,189-,190-,191-,192-,193-,194-,195-,196-,197-,198-,199-,200?,201?,220-,221-,222-,223-,224-,225-/m0/s1
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InChIKey |
DYZAYELCCUOCEY-BWGWSLMYSA-N
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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
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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 |
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Table of Molecular Bioactivities Related to the Compound