General Information of the Compound
| Compound ID |
CP0378544
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| Compound Name |
3-[(1S,7S,10S,16S,22R,28S,34R,37S,40S,43S,46S)-46-(2-amino-2-oxoethyl)-40-[(2S)-butan-2-yl]-37-[(4-hydroxyphenyl)methyl]-16,22,28-trimethyl-10-(2-methylpropyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44,47-pentadecaoxo-50,51-dithia-3,9,12,15,18,21,24,27,30,33,36,39,42,45,48-pentadecazatricyclo[32.14.4.03,7]dopentacontan-43-yl]propanamide
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| Structure |
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| Formula |
C58H87N17O18S2
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| Molecular Weight |
1374.569
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)N[C@H](C)C(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)N2
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| InChI |
InChI=1S/C58H87N17O18S2/c1-8-28(4)47-57(92)69-34(15-16-41(59)77)52(87)71-37(20-42(60)78)53(88)73-39-26-95-94-25-38(55(90)70-36(54(89)74-47)19-32-11-13-33(76)14-12-32)68-46(82)24-63-50(85)31(7)66-44(80)22-61-48(83)29(5)65-43(79)21-62-49(84)30(6)67-45(81)23-64-51(86)35(18-27(2)3)72-56(91)40-10-9-17-75(40)58(39)93/h11-14,27-31,34-40,47,76H,8-10,15-26H2,1-7H3,(H2,59,77)(H2,60,78)(H,61,83)(H,62,84)(H,63,85)(H,64,86)(H,65,79)(H,66,80)(H,67,81)(H,68,82)(H,69,92)(H,70,90)(H,71,87)(H,72,91)(H,73,88)(H,74,89)/t28-,29+,30-,31-,34-,35-,36-,37-,38-,39+,40-,47-/m0/s1
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| InChIKey |
IMVJIHATGBYZHB-CVNWVNAISA-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