General Information of the Compound
| Compound ID |
CP0198647
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18-tris(2-methylpropyl)-24-[(2R)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-2-yl]-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C68H120N12O13
|
||||||||||||||||||
| Molecular Weight |
1313.779
|
||||||||||||||||||
| Canonical SMILES |
CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]([C@H](C)CN2CC3CCC(C2)O3)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C68H120N12O13/c1-25-27-28-42(13)57(81)56-61(85)71-49(26-2)64(88)73(18)46(17)63(87)78(23)55(43(14)34-80-35-47-29-30-48(36-80)93-47)60(84)72-53(40(9)10)67(91)74(19)50(31-37(3)4)59(83)69-44(15)58(82)70-45(16)62(86)75(20)51(32-38(5)6)65(89)76(21)52(33-39(7)8)66(90)77(22)54(41(11)12)68(92)79(56)24/h25,27,37-57,81H,26,28-36H2,1-24H3,(H,69,83)(H,70,82)(H,71,85)(H,72,84)/b27-25+/t42-,43-,44+,45-,46-,47?,48?,49+,50+,51+,52+,53+,54+,55+,56+,57-/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
PYFZTPSOXCTLKR-ZFLRWPENSA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
Table of Molecular Bioactivities Related to the Compound