Cas no 117833-71-3 (1-5-b-Neoendorphin (human), 6-esterwith phenylmethyl b-D-glucopyranoside (9CI))

1-5-b-Neoendorphin (human), 6-esterwith phenylmethyl b-D-glucopyranoside (9CI) structure
117833-71-3 structure
Product Name:1-5-b-Neoendorphin (human), 6-esterwith phenylmethyl b-D-glucopyranoside (9CI)
CAS No:117833-71-3
MF:C41H53N5O12
MW:807.885831594467
CID:143437
PubChem ID:453417
Update Time:2025-04-19

1-5-b-Neoendorphin (human), 6-esterwith phenylmethyl b-D-glucopyranoside (9CI) Chemical and Physical Properties

Names and Identifiers

    • [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methyl (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methy
    • DTXSID10922562
    • L-Leucine, N-(N-(N-(N-L-tyrosylglycyl)glycyl)-L-phenylalanyl)-, 6-ester with phenylmethyl b-D-glucopyranoside
    • Benzyl 6-O-[14-amino-5-benzyl-4,7,10,13-tetrahydroxy-15-(4-hydroxyphenyl)-2-(2-methylpropyl)-3,6,9,12-tetraazapentadeca-3,6,9,12-tetraenoyl]hexopyranoside
    • 117833-71-3
    • 1-5-b-Neoendorphin (human), 6-ester with phenylmethyl b-D-glucopyranoside
    • L-Leucine, N-[N-[N-(N-L-tyrosylglycyl)glycyl]-L-phenylalanyl]-, 6-ester with phenylmethyl b-D-glucopyranoside
    • 1-5-b-Neoendorphin (human), 6-esterwith phenylmethyl b-D-glucopyranoside (9CI)
    • Inchi： 1S/C41H53N5O12/c1-24(2)17-31(40(55)56-23-32-35(50)36(51)37(52)41(58-32)57-22-27-11-7-4-8-12-27)46-39(54)30(19-25-9-5-3-6-10-25)45-34(49)21-43-33(48)20-44-38(53)29(42)18-26-13-15-28(47)16-14-26/h3-16,24,29-32,35-37,41,47,50-52H,17-23,42H2,1-2H3,(H,43,48)(H,44,53)(H,45,49)(H,46,54)/t29-,30-,31-,32+,35+,36-,37+,41+/m0/s1
    • InChI Key： ODBVLKRQCUWPLB-WGQNIUCJSA-N
    • SMILES： O1[C@H]([C@@H]([C@H]([C@@H]([C@H]1COC([C@H](CC(C)C)NC([C@H](CC1C=CC=CC=1)NC(CNC(CNC([C@H](CC1C=CC(=CC=1)O)N)=O)=O)=O)=O)=O)O)O)O)OCC1C=CC=CC=1

Computed Properties

  • Exact Mass: 807.36929
  • Monoisotopic Mass: 807.369
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 9
  • Hydrogen Bond Acceptor Count: 13
  • Heavy Atom Count: 58
  • Rotatable Bond Count: 21
  • Complexity: 1300
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 8
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 1.3
  • Topological Polar Surface Area: 268?2

Experimental Properties

  • Density: 1.36
  • Boiling Point: 1120.1°C at 760 mmHg
  • Flash Point: 631.2°C
  • Refractive Index: 1.631
  • PSA: 268.1

1-5-b-Neoendorphin (human), 6-esterwith phenylmethyl b-D-glucopyranoside (9CI) Related Literature

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