General Information of the Compound
| Compound ID |
CP0579980
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| Compound Name |
(9R,12S,15S,18S,24S,27S,30S,33S,36S,39S,42R,48S,51S,56S)-56-acetamido-36-(4-aminobutyl)-33-(2-amino-2-oxoethyl)-48-benzyl-15-[(2S)-butan-2-yl]-27-(hydroxymethyl)-12,24,30-tris(1H-indol-3-ylmethyl)-39-(2-methylsulfanylethyl)-4,11,14,17,23,26,29,32,35,38,41,44,47,50,55,61,64-heptadecaoxo-7,58,67-trithia-1,3,10,13,16,22,25,28,31,34,37,40,43,46,49,54,62-heptadecazapentacyclo[40.21.5.13,62.018,22.051,54]nonahexacontane-9-carboxylic acid
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| Structure |
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| Formula |
C100H131N23O22S4
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| Molecular Weight |
2135.555
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=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)NC(=O)[C@H](CCSC)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](NC(C)=O)C(=O)N3CC[C@H]3C(=O)N[C@@H](Cc3ccccc3)C(=O)NCC(=O)N2)C(=O)CCSC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)C(O)=O
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| InChI |
InChI=1S/C100H131N23O22S4/c1-5-56(2)86-97(141)114-72(42-60-46-104-66-24-13-10-21-63(60)66)91(135)117-78(100(144)145)52-149-39-32-85(130)121-54-119-53-120(55-121)84(129)31-38-148-51-77(107-57(3)125)99(143)123-35-28-80(123)95(139)113-70(40-58-18-7-6-8-19-58)87(131)106-48-82(127)108-76(50-147-37-30-83(119)128)94(138)110-69(29-36-146-4)89(133)109-68(26-15-16-33-101)88(132)112-73(44-81(102)126)92(136)111-71(41-59-45-103-65-23-12-9-20-62(59)65)90(134)116-75(49-124)93(137)115-74(43-61-47-105-67-25-14-11-22-64(61)67)98(142)122-34-17-27-79(122)96(140)118-86/h6-14,18-25,45-47,56,68-80,86,103-105,124H,5,15-17,26-44,48-55,101H2,1-4H3,(H2,102,126)(H,106,131)(H,107,125)(H,108,127)(H,109,133)(H,110,138)(H,111,136)(H,112,132)(H,113,139)(H,114,141)(H,115,137)(H,116,134)(H,117,135)(H,118,140)(H,144,145)/t56-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77+,78-,79-,80-,86-/m0/s1
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| InChIKey |
VPVWILFPGCUQIR-UVNNSYGWSA-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