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1-hydroxy-11-deoxycarminomycin II

PubChem CID
127155
Structure
1-hydroxy-11-deoxycarminomycin II_small.png
Molecular Formula
Synonyms
  • 1-Hydroxy-11-deoxycarminomycin II
  • 98791-58-3
  • 9-acetyl-7-[4-amino-5-[3-hydroxy-1-(1-hydroxypropan-2-yloxy)butoxy]-6-methyloxan-2-yl]oxy-1,4,6,9-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
  • 5,12-Naphthacenedione, 9-acetyl-7-((3-amino-2,3,6-trideoxy-4-O-(3-hydroxy-1-(2-hydroxy-1-methylethoxy)butyl)-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-1,4,6,9-tetrahydroxy-
  • DTXSID60913081
Molecular Weight
659.7 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2005-08-08
  • Modify:
    2024-12-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1-hydroxy-11-deoxycarminomycin II.png

1.2 3D Status

Conformer generation is disallowed since too many undefined stereo centers

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

9-acetyl-7-[4-amino-5-[3-hydroxy-1-(1-hydroxypropan-2-yloxy)butoxy]-6-methyloxan-2-yl]oxy-1,4,6,9-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C33H41NO13/c1-13(36)7-23(44-14(2)12-35)47-32-15(3)45-24(9-19(32)34)46-22-11-33(43,16(4)37)10-17-8-18-26(30(41)25(17)22)31(42)28-21(39)6-5-20(38)27(28)29(18)40/h5-6,8,13-15,19,22-24,32,35-36,38-39,41,43H,7,9-12,34H2,1-4H3
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

DCGOFZOYERDTJE-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

CC1C(C(CC(O1)OC2CC(CC3=CC4=C(C(=C23)O)C(=O)C5=C(C=CC(=C5C4=O)O)O)(C(=O)C)O)N)OC(CC(C)O)OC(C)CO
Computed by OEChem 2.3.0 (PubChem release 2024.11.20)

2.2 Molecular Formula

C33H41NO13
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

98791-58-3

2.3.2 DSSTox Substance ID

2.3.3 Wikidata

2.4 Synonyms

2.4.1 MeSH Entry Terms

1-hydroxy-11-deoxycarminomycin II

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
659.7 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3
Property Value
1.9
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
14
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
10
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
659.25779036 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
659.25779036 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
236Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
47
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1160
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
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
9
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
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

6.3 Chemical Co-Occurrences in Literature

7 Classification

7.1 MeSH Tree

7.2 ChemIDplus

7.3 EPA DSSTox Classification

8 Information Sources

  1. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. EPA DSSTox
    3-Acetyl-3,7,10,12-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-4-O-{3-hydroxy-1-[(1-hydroxypropan-2-yl)oxy]butyl}hexopyranoside
    https://comptox.epa.gov/dashboard/DTXSID60913081
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  3. Wikidata
    3-Acetyl-3,7,10,12-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-4-O-{3-hydroxy-1-[(1-hydroxypropan-2-yl)oxy]butyl}hexopyranoside
    https://www.wikidata.org/wiki/Q82883605
  4. PubChem
  5. 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
    1-hydroxy-11-deoxycarminomycin II
    https://www.ncbi.nlm.nih.gov/mesh/67045963
CONTENTS