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Substance Name: Adelphane
RN: 51810-90-3
InChIKey: AXQJLSWBEWJJLV-IOSAXKQOSA-N

Classification Codes

  • Drug / Therapeutic Agent
  • Mutation Data

Molecular Formula

  • C33-H40-N2-O9.C8-H10-N6.H2-O4-S

Molecular Weight

  • 896.971
 
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Names and Synonyms

Name of Substance

  • Adelphane

Synonym

  • Adelphane

Systematic Names

  • (3beta,16beta,17alpha,18beta,20alpha)-11,17-Dimethoxy-18-((3,4,5-trimethoxybenzoyl)oxy)yohimban-16-carboxylic acid methyl ester, mixt. with 2,3-dihydro-1,4-phthalazinedione dihydrazone sulfate (1:1)
  • Yohimban-16-carboxylic acid, 11,17-dimethoxy-18-((3,4,5-trimethoxybenzoyl)oxy)-, methyl ester, (3-beta,16-beta,17-alpha,18-beta,20-alpha)-, mixed with 2,3-dihydro-1,4-phthalazinedione dihydrazone sulfate (1:1)

Registry Numbers

CAS Registry Number

  • 51810-90-3

System Generated Number

  • 0051810903

Molecular Formulas

Molecular Formula

  • C33-H40-N2-O9.C8-H10-N6.H2-O4-S

Molecular Formula Fragments

  • C33-H40-N2-O9
  • C8-H10-N6
  • COMPONENT
  • H2-O4-S

Structure Descriptors

InChI

1S/C33H40N2O9.C8H10N6.H2O4S/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19;9-11-7-5-3-1-2-4-6(5)8(12-10)14-13-7;1-5(2,3)4/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3;1-4H,9-10H2,(H,11,13)(H,12,14);(H2,1,2,3,4)/t18-,22+,24-,27-,28+,31+;;/m1../s1

InChIKey

AXQJLSWBEWJJLV-IOSAXKQOSA-N

Smiles

C1[C@H]([C@H](OC)[C@H]([C@@H]2[C@H]1C[N@@]1CCc3c4ccc(OC)cc4[nH]c3[C@@H]1C2)C(OC)=O)OC(=O)c1cc(OC)c(OC)c(c1)OC.c1ccc2c(c1)\c([nH]nc2NN)=N\N.S(=O)(O)(O)=O