Yohimban-16-carboxylic acid, 1-[2-(diethylamino)ethyl]-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]-, methyl ester, (3β,16β,17α,18β,20α)-, (2R,3R)-2,3-dihydroxybutanedioate (1:1)

CAS Registry Number®

1111-44-0

CAS Name

Yohimban-16-carboxylic acid, 1-[2-(diethylamino)ethyl]-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]-, methyl ester, (3β,16β,17α,18β,20α)-, (2R,3R)-2,3-dihydroxybutanedioate (1:1)

Molecular Formula

C39H53N3O9.C4H6O6

Cite this Page

Yohimban-16-carboxylic acid, 1-[2-(diethylamino)ethyl]-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]-, methyl ester, (3β,16β,17α,18β,20α)-, (2R,3R)-2,3-dihydroxybutanedioate (1:1).   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=1111-44-0 (retrieved 2024-11-22) (CAS RN: 1111-44-0).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    145-150 °C (decomp)

Source(s)

  • (1) Drugs - Synonyms and Properties data were obtained from Ashgate Publishing Co. (US)

Other Names and Identifiers

InChI

InChI=1S/C39H53N3O9.C4H6O6/c1-9-40(10-2)15-16-42-29-20-25(45-3)11-12-26(29)27-13-14-41-22-24-19-33(37(49-7)34(39(44)50-8)28(24)21-30(41)35(27)42)51-38(43)23-17-31(46-4)36(48-6)32(18-23)47-5;5-1(3(7)8)2(6)4(9)10/h11-12,17-18,20,24,28,30,33-34,37H,9-10,13-16,19,21-22H2,1-8H3;1-2,5-6H,(H,7,8)(H,9,10)/t24-,28+,30-,33-,34+,37+;1-,2-/m11/s1

InChIKey

InChIKey=BLAYNXSEESFUHR-XIVVIQKRSA-N

SMILES

[C@@H]([C@H](C(O)=O)O)(C(O)=O)O.C(CN(CC)CC)N1C=2[C@@]3(N(C[C@@]4([C@](C3)([C@H](C(OC)=O)[C@@H](OC)[C@H](OC(=O)C5=CC(OC)=C(OC)C(OC)=C5)C4)[H])[H])CCC2C=6C1=CC(OC)=CC6)[H]

Canonical SMILES

O=C(OC1CC2CN3CCC=4C=5C=CC(OC)=CC5N(C4C3CC2C(C(=O)OC)C1OC)CCN(CC)CC)C6=CC(OC)=C(OC)C(OC)=C6.O=C(O)C(O)C(O)C(=O)O

Other Names for this Substance

  • Yohimban-16-carboxylic acid, 1-[2-(diethylamino)ethyl]-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]-, methyl ester, (3β,16β,17α,18β,20α)-, (2R,3R)-2,3-dihydroxybutanedioate (1:1)
  • 3β,20α-Yohimban-16β-carboxylic acid, 1-[2-(diethylamino)ethyl]-18β-hydroxy-11,17α-dimethoxy-, methyl ester, 3,4,5-trimethoxybenzoate (ester), tartrate (1:1)
  • Yohimban-16-carboxylic acid, 1-[2-(diethylamino)ethyl]-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]-, methyl ester, (3β,16β,17α,18β,20α)-, [R-(R*,R*)]-2,3-dihydroxybutanedioate (1:1)
  • Benzoic acid, 3,4,5-trimethoxy-, ester with methyl 1-[2-(diethylamino)ethyl]-18β-hydroxy-11,17α-dimethoxy-3β,20α-yohimban-16β-carboxylate, tartrate (1:1)
  • Benz[g]indolo[2,3-a]quinolizine, yohimban-16-carboxylic acid deriv.

View All

Deleted or Replaced CAS Registry Numbers

17925-91-6, 23618-66-8

CAS INSIGHTSTM
Targeted protein degrader structure, illustration