
 CHEMBL2372473

210210  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2372473

>  <PubChem CID>
73350275

>  <Formula>
C66H120N12O12

>  <Molecular Weight>
1273.758000

>  <IUPAC Name>
(3S,6S,9S,12R,15S,18R,21R,24R,30S,33S)-12-(4-aminobutyl)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhept-4-enyl]-1,4,7,10,15,19,25,28-octamethyl-6,9,18,24-tetrakis(2-methylpropyl)-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

>  <XlogP>
7.7

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CCC=CCC(C)C(C1C(=O)NC(C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)CCCCN)C)CC(C)C)C)C(C)C)CC(C)C)C)C)CC)O

>  <Isomeric SMILES>
CC/C=C/C[C@@H](C)[C@H]([C@H]1C(=O)N[C@H](C(=O)N(CC(=O)N([C@@H](C(=O)N[C@@H](C(=O)N([C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)CCCCN)C)CC(C)C)C)C(C)C)CC(C)C)C)C)CC)O

>  <InChI Std. ID>
InChI=1S/C66H120N12O12/c1-24-26-27-30-44(15)56(80)55-60(84)69-46(25-2)61(85)72(17)37-52(79)73(18)48(33-38(3)4)59(83)71-53(42(11)12)65(89)74(19)49(34-39(5)6)58(82)68-45(16)57(81)70-47(31-28-29-32-67)62(86)75(20)50(35-40(7)8)63(87)76(21)51(36-41(9)10)64(88)77(22)54(43(13)14)66(90)78(55)23/h26-27,38-51,53-56,80H,24-25,28-37,67H2,1-23H3,(H,68,82)(H,69,84)(H,70,81)(H,71,83)/b27-26+/t44-,45+,46+,47-,48-,49-,50+,51+,53-,54+,55+,56-/m1/s1

>  <InChI Key>
AYVHYWIWAWDDDT-JDHQUYPXSA-N

