β-Alanine, N-[(2S,4E,6R,8S)-8-hydroxy-2,4,6-trimethyl-1-oxo-4-nonen-1-yl]-L-alanyl-2-bromo-N-methyl-D-tryptophyl-3-(4-hydroxyphenyl)-, methyl ester, (3R)-

CAS Registry Number®

102396-26-9

CAS Name

β-Alanine, N-[(2S,4E,6R,8S)-8-hydroxy-2,4,6-trimethyl-1-oxo-4-nonen-1-yl]-L-alanyl-2-bromo-N-methyl-D-tryptophyl-3-(4-hydroxyphenyl)-, methyl ester, (3R)-

Molecular Formula

C37H49BrN4O7

Molecular Mass

741.71

Cite this Page

β-Alanine, N-[(2S,4E,6R,8S)-8-hydroxy-2,4,6-trimethyl-1-oxo-4-nonen-1-yl]-L-alanyl-2-bromo-N-methyl-D-tryptophyl-3-(4-hydroxyphenyl)-, methyl ester, (3R)-.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=102396-26-9 (retrieved 2024-11-05) (CAS RN: 102396-26-9).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C37H49BrN4O7/c1-21(16-22(2)18-24(4)43)17-23(3)35(46)39-25(5)37(48)42(6)32(19-29-28-10-8-9-11-30(28)40-34(29)38)36(47)41-31(20-33(45)49-7)26-12-14-27(44)15-13-26/h8-16,22-25,31-32,40,43-44H,17-20H2,1-7H3,(H,39,46)(H,41,47)/b21-16+/t22-,23-,24-,25-,31+,32+/m0/s1

InChIKey

InChIKey=SAOHIQDCGBINCP-KVSNERESSA-N

SMILES

C([C@H](C(N[C@H](CC(OC)=O)C1=CC=C(O)C=C1)=O)N(C([C@@H](NC([C@H](C/C(=C/[C@@H](C[C@H](C)O)C)/C)C)=O)C)=O)C)C=2C=3C(NC2Br)=CC=CC3

Canonical SMILES

O=C(OC)CC(NC(=O)C(N(C(=O)C(NC(=O)C(C)CC(=CC(C)CC(O)C)C)C)C)CC1=C(Br)NC=2C=CC=CC21)C3=CC=C(O)C=C3

Other Names for this Substance

  • β-Alanine, N-[(2S,4E,6R,8S)-8-hydroxy-2,4,6-trimethyl-1-oxo-4-nonen-1-yl]-L-alanyl-2-bromo-N-methyl-D-tryptophyl-3-(4-hydroxyphenyl)-, methyl ester, (3R)-
  • β-Alanine, N-[2-bromo-N-[N-(8-hydroxy-2,4,6-trimethyl-1-oxo-4-nonenyl)-L-alanyl]-N-methyl-D-tryptophyl]-L-3-(4-hydroxyphenyl)-, methyl ester, [2S-(2R*,4E,6S*,8R*)]-
  • β-Alanine, N-[(2S,4E,6R,8S)-8-hydroxy-2,4,6-trimethyl-1-oxo-4-nonenyl]-L-alanyl-2-bromo-N-methyl-D-tryptophyl-3-(4-hydroxyphenyl)-, methyl ester, (3R)-
  • Jasplakinolide Z2