General Information of the Compound
| Compound ID |
CP0576083
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| Compound Name |
(9R,12S,15S,18S,24S,27S,30S,33S,36S,39S,42R,48S,51S,57S)-57-acetamido-36-(4-aminobutyl)-33-(2-amino-2-oxoethyl)-15-(carboxymethyl)-27-(hydroxymethyl)-12,24,30-tris(1H-indol-3-ylmethyl)-39-(2-methylsulfanylethyl)-4,11,14,17,23,26,29,32,35,38,41,44,47,50,56,62,65-heptadecaoxo-48-(pyridin-2-ylmethyl)-7,59,68-trithia-1,3,10,13,16,22,25,28,31,34,37,40,43,46,49,55,63-heptadecazapentacyclo[40.22.5.13,63.018,22.051,55]heptacontane-9-carboxylic acid
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| Structure |
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| Formula |
C98H126N24O24S4
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| Molecular Weight |
2152.498
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| Canonical SMILES |
CSCC[C@@H]1NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](NC(C)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccccn3)C(=O)NCC(=O)N2)C(=O)CCSC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O)C(O)=O
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| InChI |
InChI=1S/C98H126N24O24S4/c1-54(124)106-75-49-149-35-27-82(128)119-51-118-52-120(53-119)83(129)28-36-150-50-76(98(145)146)117-89(136)68(38-56-44-103-63-20-7-4-17-60(56)63)111-91(138)71(42-84(130)131)114-95(142)77-23-13-31-121(77)96(143)72(39-57-45-104-64-21-8-5-18-61(57)64)115-92(139)73(47-123)116-88(135)67(37-55-43-102-62-19-6-3-16-59(55)62)110-90(137)70(41-79(100)125)112-86(133)65(22-9-11-29-99)108-87(134)66(25-33-147-2)109-93(140)74(48-148-34-26-81(118)127)107-80(126)46-105-85(132)69(40-58-15-10-12-30-101-58)113-94(141)78-24-14-32-122(78)97(75)144/h3-8,10,12,15-21,30,43-45,65-78,102-104,123H,9,11,13-14,22-29,31-42,46-53,99H2,1-2H3,(H2,100,125)(H,105,132)(H,106,124)(H,107,126)(H,108,134)(H,109,140)(H,110,137)(H,111,138)(H,112,133)(H,113,141)(H,114,142)(H,115,139)(H,116,135)(H,117,136)(H,130,131)(H,145,146)/t65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75+,76-,77-,78-/m0/s1
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| InChIKey |
OQFRPRUPAJDQDT-NUGKFIJHSA-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