
 CHEMBL2372498

205205  0  0  0  0  0  0  0  0999 V2000
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 81184  1  0  0  0
 81185  1  0  0  0
 82 83  1  0  0  0
 82186  1  0  0  0
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 84191  1  0  0  0
 85192  1  0  0  0
 85193  1  0  0  0
 85194  1  0  0  0
 86195  1  0  0  0
 86196  1  0  0  0
 86197  1  0  0  0
 87 89  1  0  0  0
 87 88  1  0  0  0
 87198  1  0  0  0
 88199  1  0  0  0
 88200  1  0  0  0
 88201  1  0  0  0
 89202  1  0  0  0
 89203  1  0  0  0
 89204  1  0  0  0
 90205  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2372498

>  <PubChem CID>
73350277

>  <Formula>
C64H115N11O15

>  <Molecular Weight>
1278.686000

>  <IUPAC Name>
(3S,6S,9R,12S,15R,21S,24S,27S,30S,33S)-24-[(E,1R,2R)-1,6-dihydroxy-2-methylhex-4-enyl]-3-hydroxy-21-[(1R)-1-hydroxyethyl]-1,6,10,16,19,25,28-heptamethyl-9,12,15,30,33-pentakis(2-methylpropyl)-3,27-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>
6.1

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CC1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)NC(C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)N1)CC(C)C)C)CC(C)C)CC(C)C)C)C)C(C)O)C(C(C)CC=CCO)O)C)C(C)C)C)CC(C)C)CC(C)C)C)(C(C)C)O

>  <Isomeric SMILES>
C[C@H]1C(=O)N[C@@](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(CC(=O)N([C@@H](C(=O)N[C@H](C(=O)N([C@@H](C(=O)N1)CC(C)C)C)CC(C)C)CC(C)C)C)C)[C@@H](C)O)[C@@H]([C@H](C)C/C=C/CO)O)C)C(C)C)C)CC(C)C)CC(C)C)C)(C(C)C)O

>  <InChI Std. ID>
InChI=1S/C64H115N11O15/c1-34(2)28-44-59(85)72(20)47(31-37(7)8)55(81)65-42(16)54(80)69-64(90,40(13)14)63(89)73(21)48(32-38(9)10)57(83)67-45(29-35(3)4)60(86)74(22)51(39(11)12)62(88)75(23)52(53(79)41(15)26-24-25-27-76)58(84)68-50(43(17)77)61(87)70(18)33-49(78)71(19)46(30-36(5)6)56(82)66-44/h24-25,34-48,50-53,76-77,79,90H,26-33H2,1-23H3,(H,65,81)(H,66,82)(H,67,83)(H,68,84)(H,69,80)/b25-24+/t41-,42+,43-,44+,45+,46-,47-,48+,50+,51+,52+,53-,64+/m1/s1

>  <InChI Key>
DKJXSKSIKYKEDU-JEMOSOMYSA-N

