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Substance Name: Benzenepropanoic acid, beta-((8-(((3beta)-3-hydroxy-28-oxolup-20(29)-en-28-yl)amino)-1-oxooctyl)amino)-, (S)-
RN: 174740-50-2
InChIKey: KDEXIODLCMZUMC-UTHQSOLLSA-N

Molecular Formula

  • C47-H72-N2-O5

Molecular Weight

  • 745.0948
 
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Names and Synonyms

Synonym

  • (3R,S)-N'-(N-(3beta-Hydroxylup-20(29)-en-28-oyl)-3-amino-3-phenylpropionic acid

Systematic Name

  • Benzenepropanoic acid, beta-((8-(((3beta)-3-hydroxy-28-oxolup-20(29)-en-28-yl)amino)-1-oxooctyl)amino)-, (S)-

Registry Numbers

CAS Registry Number

  • 174740-50-2

System Generated Number

  • 0174740502

Structure Descriptors

InChI

1S/C47H72N2O5/c1-31(2)33-21-26-47(42(54)48-29-15-10-8-9-14-18-39(51)49-35(30-40(52)53)32-16-12-11-13-17-32)28-27-45(6)34(41(33)47)19-20-37-44(5)24-23-38(50)43(3,4)36(44)22-25-46(37,45)7/h11-13,16-17,33-38,41,50H,1,8-10,14-15,18-30H2,2-7H3,(H,48,54)(H,49,51)(H,52,53)/t33-,34+,35-,36-,37+,38-,41+,44-,45+,46+,47-/m0/s1

InChIKey

KDEXIODLCMZUMC-UTHQSOLLSA-N

Smiles

CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)NCCCCCCCC(=O)N[C@@H](CC(=O)O)c6ccccc6