General Information of the Compound
| Compound ID |
CP0704472
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| Compound Name |
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-[[(2S)-6-[[2-[4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]oxymethyl]triazol-1-yl]acetyl]amino]-1-amino-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-amino-1,5-dioxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]amino]-6-amino-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-amino-4-oxobutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C177H280N44O56
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| Molecular Weight |
3920.439
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| Canonical SMILES |
C=C(C)[C@@H]1CC[C@]2(C(=O)OCc3cn(CC(=O)NCCCC[C@H](NC(=O)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(N)=O)nn3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
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| InChI |
InChI=1S/C177H280N44O56/c1-22-89(13)142(216-163(267)112(68-86(7)8)206-167(271)121(80-223)214-158(262)115(71-94-76-188-83-191-94)212-170(274)143(90(14)23-2)217-164(268)113(69-87(9)10)207-168(272)122(81-224)215-171(275)144(91(15)225)218-165(269)114(70-93-30-32-96(227)33-31-93)208-162(266)119(75-133(186)236)211-159(263)116(72-130(183)233)192-92(16)226)169(273)203-109(43-53-140(247)248)153(257)199-108(42-52-139(245)246)156(260)213-120(79-222)166(270)202-104(38-48-129(182)232)154(258)210-118(74-132(185)235)160(264)200-103(37-47-128(181)231)150(254)195-101(35-45-126(179)229)148(252)197-105(39-49-136(239)240)151(255)194-100(29-24-26-63-178)147(251)209-117(73-131(184)234)161(265)201-106(40-50-137(241)242)152(256)196-102(36-46-127(180)230)149(253)198-107(41-51-138(243)244)155(259)205-111(67-85(5)6)157(261)204-110(66-84(3)4)146(250)190-65-57-134(237)193-99(145(187)249)28-25-27-64-189-135(238)78-221-77-95(219-220-221)82-277-172(276)177-60-54-97(88(11)12)141(177)98-34-44-124-174(19)58-56-125(228)173(17,18)123(174)55-59-176(124,21)175(98,20)61-62-177/h30-33,76-77,83-87,89-91,97-125,141-144,222-225,227-228H,11,22-29,34-75,78-82,178H2,1-10,12-21H3,(H2,179,229)(H2,180,230)(H2,181,231)(H2,182,232)(H2,183,233)(H2,184,234)(H2,185,235)(H2,186,236)(H2,187,249)(H,188,191)(H,189,238)(H,190,250)(H,192,226)(H,193,237)(H,194,255)(H,195,254)(H,196,256)(H,197,252)(H,198,253)(H,199,257)(H,200,264)(H,201,265)(H,202,270)(H,203,273)(H,204,261)(H,205,259)(H,206,271)(H,207,272)(H,208,266)(H,209,251)(H,210,258)(H,211,263)(H,212,274)(H,213,260)(H,214,262)(H,215,275)(H,216,267)(H,217,268)(H,218,269)(H,239,240)(H,241,242)(H,243,244)(H,245,246)(H,247,248)/t89-,90-,91+,97-,98+,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124+,125-,141+,142-,143-,144-,174-,175+,176+,177-/m0/s1
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| InChIKey |
ZOUGZMCNBOSPLR-NSEFGRBJSA-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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Map of Molecular Bioactivity Related to the Compound
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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