
 Spinorphin

127130  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
Spinorphin

>  <PubChem CID>
3081832

>  <Formula>
C45H64N8O10

>  <Molecular Weight>
877.053000

>  <IUPAC Name>
(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid

>  <XlogP>
1.000

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N2CCCC2C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(C(C)O)C(=O)O)N

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N)O

>  <InChI Std. ID>
InChI=1S/C45H64N8O10/c1-23(2)19-31(46)39(56)50-37(25(5)6)43(60)51-36(24(3)4)42(59)49-34(20-27-14-16-29(55)17-15-27)44(61)53-18-10-13-35(53)41(58)48-33(40(57)52-38(26(7)54)45(62)63)21-28-22-47-32-12-9-8-11-30(28)32/h8-9,11-12,14-17,22-26,31,33-38,47,54-55H,10,13,18-21,46H2,1-7H3,(H,48,58)(H,49,59)(H,50,56)(H,51,60)(H,52,57)(H,62,63)/t26-,31+,33+,34+,35+,36+,37+,38+/m1/s1

>  <InChI Key>
BXIFNVGZIMFBQB-DYDSHOKNSA-N

