
 CH-275

201207  0  0  0  0  0  0  0  0999 V2000
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105201  1  0  0  0
M  END

>  <Chemical Name>
CH-275

>  <PubChem CID>
91898918

>  <Formula>
C74H96N14O15S2

>  <Molecular Weight>
1485.785000

>  <IUPAC Name>
(4S,7R,10S,13R,19R,22S,34S)-34-amino-31-(4-aminobutyl)-13,25,28-tribenzyl-10,16-bis(1-hydroxyethyl)-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-19-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxylic acid

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
18

>  <Hydrogen Bond Acceptors>
20

>  <Canonical SMILES>
CC(C)NCC1=CC=C(C=C1)CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CC=CC=C6)CCCCN)N)C(=O)O)CO)C(C)O)CC7=CC=CC=C7)C(C)O

>  <Isomeric SMILES>
CC(C)NCC1=CC=C(C=C1)C[C@@H]2C(=O)NC(C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](CSSC[C@H](C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N[C@H](C(=O)N2)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CC=CC=C6)CCCCN)N)C(=O)O)CO)C(C)O)CC7=CC=CC=C7)C(C)O

>  <InChI Std. ID>
InChI=1S/C74H96N14O15S2/c1-42(2)77-37-49-29-27-48(28-30-49)35-57-69(97)87-62(43(3)90)72(100)84-58(34-47-22-12-7-13-23-47)70(98)88-63(44(4)91)73(101)85-60(39-89)71(99)86-61(74(102)103)41-105-104-40-52(76)64(92)79-54(26-16-17-31-75)65(93)80-55(32-45-18-8-5-9-19-45)66(94)81-56(33-46-20-10-6-11-21-46)67(95)83-59(68(96)82-57)36-50-38-78-53-25-15-14-24-51(50)53/h5-15,18-25,27-30,38,42-44,52,54-63,77-78,89-91H,16-17,26,31-37,39-41,75-76H2,1-4H3,(H,79,92)(H,80,93)(H,81,94)(H,82,96)(H,83,95)(H,84,100)(H,85,101)(H,86,99)(H,87,97)(H,88,98)(H,102,103)/t43?,44?,52-,54?,55?,56?,57-,58-,59+,60-,61-,62?,63+/m1/s1

>  <InChI Key>
SYHQUPOPQRNSKD-VCFRAZJESA-N

