General Information of the Compound
| Compound ID |
CP0576079
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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)-39-(3-amino-3-oxopropyl)-48-benzyl-15-[(2S)-butan-2-yl]-27-(hydroxymethyl)-12,24,30-tris(1H-indol-3-ylmethyl)-4,11,14,17,23,26,29,32,35,38,41,44,47,50,56,62,65-heptadecaoxo-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 |
C101H132N24O23S3
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| Molecular Weight |
2146.513
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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](CCC(N)=O)NC(=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](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/C101H132N24O23S3/c1-4-56(2)87-98(144)116-72(42-60-46-106-66-24-12-9-21-63(60)66)92(138)119-78(101(147)148)52-151-39-33-86(133)123-54-121-53-122(55-123)85(132)32-38-150-51-77(109-57(3)127)100(146)125-36-16-27-79(125)96(142)115-70(40-58-18-6-5-7-19-58)88(134)108-48-83(130)110-76(50-149-37-31-84(121)131)95(141)112-69(29-30-81(103)128)90(136)111-68(26-14-15-34-102)89(135)114-73(44-82(104)129)93(139)113-71(41-59-45-105-65-23-11-8-20-62(59)65)91(137)118-75(49-126)94(140)117-74(43-61-47-107-67-25-13-10-22-64(61)67)99(145)124-35-17-28-80(124)97(143)120-87/h5-13,18-25,45-47,56,68-80,87,105-107,126H,4,14-17,26-44,48-55,102H2,1-3H3,(H2,103,128)(H2,104,129)(H,108,134)(H,109,127)(H,110,130)(H,111,136)(H,112,141)(H,113,139)(H,114,135)(H,115,142)(H,116,144)(H,117,140)(H,118,137)(H,119,138)(H,120,143)(H,147,148)/t56-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77+,78-,79-,80-,87-/m0/s1
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| InChIKey |
USXFTNZLOBVBEB-AMDYARKXSA-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