Naphthacemycin C2
PubChem CID
139589432
Structure
Molecular Formula
Synonyms
- Naphthacemycin C2
- 1-(3-chloro-2,4-dimethoxy-6-methylphenyl)-8,10,12-trihydroxy-3-methoxy-6,6-dimethyl-5a-(2-oxopropyl)tetracene-5,11-dione
- CHEBI:226140
Molecular Weight
607.0 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2019-11-04
- Modify:2024-12-07
Description
Naphthacemycin C2 is a member of tetracenes and a quinone.
Naphthacemycin C2 has been reported in Streptomyces with data available.
Chemical Structure Depiction
1-(3-chloro-2,4-dimethoxy-6-methylphenyl)-8,10,12-trihydroxy-3-methoxy-6,6-dimethyl-5a-(2-oxopropyl)tetracene-5,11-dione
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C33H31ClO9/c1-14-8-22(42-6)27(34)30(43-7)23(14)18-11-17(41-5)12-19-24(18)28(38)26-29(39)25-20(9-16(36)10-21(25)37)32(3,4)33(26,31(19)40)13-15(2)35/h8-12,36-38H,13H2,1-7H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
WHAQJIMGNIEYFC-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CC1=CC(=C(C(=C1C2=C3C(=CC(=C2)OC)C(=O)C4(C(=C3O)C(=O)C5=C(C4(C)C)C=C(C=C5O)O)CC(=O)C)OC)Cl)OC
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C33H31ClO9
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
607.0 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
5.5
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
606.1656603 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
606.1656603 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
140Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
43
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1170
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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
1
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 2019.06.18)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- ChEBINaphthacemycin C2https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:226140
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/Naphthacemycin C2https://www.wikidata.org/wiki/Q104200216LOTUS Treehttps://lotus.naturalproducts.net/
- Metabolomics Workbench
- WikidataNaphthacemycin C2https://www.wikidata.org/wiki/Q104200216
- PubChem
- The Natural Products AtlasLICENSEThe Natural Products Atlas is licensed under a Creative Commons Attribution 4.0 International License.https://www.npatlas.org/termsThe Natural Products Atlas Classificationhttps://www.npatlas.org/
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- NCBI
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