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Substance Name: (MeLeu(3-OH)1, MeAla4,6)-CsA
RN: 166445-47-2
InChIKey: NYSAITQCPAUWFK-RCSZOPDZSA-N

Molecular Formula

  • C53-H95-N11-O12

Molecular Weight

  • 1078.3985
 
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Names and Synonyms

Results Name

  • (MeLeu(3-OH)1, MeAla4,6)-CsA

Synonym

  • (MeLeu(3-OH)1, MeAla4,6)-CsA

Systematic Name

  • Cyclo(N-methyl-L-alanyl-L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl-N-methyl-L-valyl-(3R)-3-hydroxy-N-methyl-L-leucyl-(2S)-2-aminobutanoyl-N-methylglycyl-N-methyl-L-alanyl-L-valyl)

Registry Numbers

CAS Registry Number

  • 166445-47-2

System Generated Number

  • 0166445472

Structure Descriptors

InChI

1S/C53H95N11O12/c1-23-36-49(72)58(16)26-39(65)59(17)34(14)46(69)57-40(29(6)7)52(75)60(18)35(15)45(68)54-32(12)44(67)55-33(13)48(71)61(19)37(24-27(2)3)50(73)62(20)38(25-28(4)5)51(74)63(21)41(30(8)9)53(76)64(22)42(47(70)56-36)43(66)31(10)11/h27-38,40-43,66H,23-26H2,1-22H3,(H,54,68)(H,55,67)(H,56,70)(H,57,69)/t32-,33+,34-,35-,36-,37-,38-,40-,41-,42-,43+/m0/s1

InChIKey

NYSAITQCPAUWFK-RCSZOPDZSA-N

Smiles

CC[C@H]1C(=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)N([C@H](C(=O)N1)[C@@H](C(C)C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)C)C)C(C)C)C)C)C