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Deacetylpicraline 3,4,5-trimethoxybenzoate

PubChem CID
6441167
Structure
Deacetylpicraline 3,4,5-trimethoxybenzoate_small.png
Deacetylpicraline 3,4,5-trimethoxybenzoate_3D_Structure.png
Molecular Formula
Synonyms
  • Dap-tmb
  • Deacetylpicraline 3,4,5-trimethoxybenzoate
  • 102358-22-5
  • Akuammilan-16-carboxylic acid, 2,5-epoxy-1,2-dihydro-17-((3,4,5-trimethoxybenzoyl)oxy)-, methyl ester, (2alpha,5alpha,16R)-
  • methyl (1R,9S,11S,14E,15S,17S)-14-ethylidene-19-[(3,4,5-trimethoxybenzoyl)oxymethyl]-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
Molecular Weight
562.6 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2006-04-28
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Deacetylpicraline 3,4,5-trimethoxybenzoate.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl (1R,9S,11S,14E,15S,17S)-14-ethylidene-19-[(3,4,5-trimethoxybenzoyl)oxymethyl]-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C31H34N2O8/c1-6-17-15-33-24-13-20(17)29(28(35)39-5,16-40-27(34)18-11-22(36-2)26(38-4)23(12-18)37-3)30-14-25(33)41-31(24,30)32-21-10-8-7-9-19(21)30/h6-12,20,24-25,32H,13-16H2,1-5H3/b17-6-/t20-,24-,25-,29?,30-,31-/m0/s1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

CLCDMQIWPVOTMQ-OTIPNRPASA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

C/C=C\1/CN2[C@H]3C[C@@H]1C([C@@]45[C@@]3(NC6=CC=CC=C64)O[C@H]2C5)(COC(=O)C7=CC(=C(C(=C7)OC)OC)OC)C(=O)OC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C31H34N2O8
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

102358-22-5

2.4 Synonyms

2.4.1 MeSH Entry Terms

  • DAP-TMB
  • deacetylpicraline 3,4,5-trimethoxybenzoate

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
562.6 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
3.3
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
10
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
562.23151605 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
562.23151605 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
105 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
41
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1100
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
5
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Literature

6.1 Consolidated References

6.2 NLM Curated PubMed Citations

7 Classification

7.1 MeSH Tree

7.2 ChemIDplus

8 Information Sources

  1. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. PubChem
  3. Medical Subject Headings (MeSH)
    LICENSE
    Works produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.
    https://www.nlm.nih.gov/copyright.html
    deacetylpicraline 3,4,5-trimethoxybenzoate
    https://www.ncbi.nlm.nih.gov/mesh/67048948
CONTENTS