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Substance Name: Raunescine monohydrate
RN: 6105-85-7
UNII: ADC3TWU42R
InChIKey: LLGVIGSLFVWBOJ-HZGKCDBDSA-N

Molecular Formula

  • C31-H36-N2-O8.H2-O

Molecular Weight

  • 582.6462
 
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Names and Synonyms

Name of Substance

  • Raunescine monohydrate

Synonyms

  • Raunescine monohydrate
  • Raunescine monohydrate [MI]
  • UNII-ADC3TWU42R
  • Yohimban-16-carboxylic acid, 17-hydroxy-18-((3,4,5-trimethoxybenzoyl)oxy)-, methyl ester, monohydrate, (3beta,16beta,17alpha,18beta,20alpha)-

Registry Numbers

CAS Registry Number

  • 6105-85-7

FDA UNII

  • ADC3TWU42R

System Generated Number

  • 0006105857

Structure Descriptors

InChI

1S/C31H36N2O8.H2O/c1-37-24-11-16(12-25(38-2)29(24)39-3)30(35)41-23-13-17-15-33-10-9-19-18-7-5-6-8-21(18)32-27(19)22(33)14-20(17)26(28(23)34)31(36)40-4;/h5-8,11-12,17,20,22-23,26,28,32,34H,9-10,13-15H2,1-4H3;1H2/t17-,20+,22-,23-,26+,28+;/m1./s1

InChIKey

LLGVIGSLFVWBOJ-HZGKCDBDSA-N

Smiles

COc1cc(cc(c1OC)OC)C(=O)O[C@@H]2C[C@@H]3CN4CCc5c6ccccc6[nH]c5[C@H]4C[C@@H]3[C@@H]([C@H]2O)C(=O)OC.O