General Information of the Compound
| Compound ID |
CP0499181
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| Compound Name |
2-[(9R,12S,15S,18S,21S,27S,30S,33R,36S,39S,42S,45S,48S,51S,54R)-48-(4-aminobutyl)-9-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-54-[[(2S)-2-aminopropanoyl]amino]-12-[(2S)-butan-2-yl]-45-[(1S)-1-hydroxyethyl]-15-[(1R)-1-hydroxyethyl]-42,51-bis(hydroxymethyl)-27,36,39-tris[(4-hydroxyphenyl)methyl]-30-methyl-4,11,14,17,20,26,29,32,35,38,41,44,47,50,53,59,62-heptadecaoxo-7,56,65-trithia-1,3,10,13,16,19,25,28,31,34,37,40,43,46,49,52,60-heptadecazatetracyclo[31.28.5.13,60.021,25]heptahexacontan-18-yl]acetic acid
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| Structure |
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| Formula |
C92H134N22O29S3
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| Molecular Weight |
2108.41
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC1=O)C(=O)N[C@@H](C)C(N)=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2)[C@@H](C)O
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| InChI |
InChI=1S/C92H134N22O29S3/c1-8-46(2)73-89(140)107-66(85(136)96-48(4)76(95)127)41-145-32-27-70(123)112-43-111-44-113(45-112)71(124)28-33-146-42-67(105-77(128)47(3)94)87(138)103-63(38-115)83(134)98-58(12-9-10-29-93)79(130)109-74(50(6)117)90(141)104-64(39-116)84(135)100-59(34-52-14-20-55(119)21-15-52)80(131)99-60(35-53-16-22-56(120)23-17-53)81(132)106-65(40-144-31-26-69(111)122)86(137)97-49(5)78(129)102-62(36-54-18-24-57(121)25-19-54)92(143)114-30-11-13-68(114)88(139)101-61(37-72(125)126)82(133)110-75(51(7)118)91(142)108-73/h14-25,46-51,58-68,73-75,115-121H,8-13,26-45,93-94H2,1-7H3,(H2,95,127)(H,96,136)(H,97,137)(H,98,134)(H,99,131)(H,100,135)(H,101,139)(H,102,129)(H,103,138)(H,104,141)(H,105,128)(H,106,132)(H,107,140)(H,108,142)(H,109,130)(H,110,133)(H,125,126)/t46-,47-,48-,49-,50-,51+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,73-,74-,75-/m0/s1
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| InChIKey |
QJAYBLLINQDMLE-HBTQWPHPSA-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