General Information of the Compound
| Compound ID |
CP0703793
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| Compound Name |
(4R,7S,10S,13S,16S,19R,22S,25S,28S,31S,34S,37S)-13,25-bis((1H-indol-3-yl)methyl)-34-(2-amino-2-oxoethyl)-7,16-bis(3-amino-3-oxopropyl)-37-carbamoyl-31-(2-carboxyethyl)-22-(4-hydroxybenzyl)-10-((R)-1-hydroxyethyl)-28-isopentyl-4,19-bis(mercaptomethyl)-2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxo-3,6,9,12,15,18,21,24,27,30,33,36-dodecaazatetracontan-40-oic acid
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| Structure |
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| Formula |
C74H100N18O22S2
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| Molecular Weight |
1657.852
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| Canonical SMILES |
CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(N)=O)[C@@H](C)O
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| InChI |
InChI=1S/C74H100N18O22S2/c1-35(2)13-18-47(64(104)83-50(22-26-61(101)102)65(105)89-54(30-59(77)98)71(111)82-46(63(78)103)21-25-60(99)100)84-69(109)52(28-39-31-79-44-11-7-5-9-42(39)44)88-68(108)51(27-38-14-16-41(95)17-15-38)87-73(113)56(34-116)91-66(106)48(19-23-57(75)96)85-70(110)53(29-40-32-80-45-12-8-6-10-43(40)45)90-74(114)62(36(3)93)92-67(107)49(20-24-58(76)97)86-72(112)55(33-115)81-37(4)94/h5-12,14-17,31-32,35-36,46-56,62,79-80,93,95,115-116H,13,18-30,33-34H2,1-4H3,(H2,75,96)(H2,76,97)(H2,77,98)(H2,78,103)(H,81,94)(H,82,111)(H,83,104)(H,84,109)(H,85,110)(H,86,112)(H,87,113)(H,88,108)(H,89,105)(H,90,114)(H,91,106)(H,92,107)(H,99,100)(H,101,102)/t36-,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,62+/m1/s1
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| InChIKey |
CPSHZASFPDSDJS-SVGXOCTHSA-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