(1S,3S)-3-acetyl-3,10-dihydroxy-12-hydroxyimino-1-nitroso-2,4-dihydro-1H-tetracene-5,6,11-trione

C20H14N2O8 — CID 163460549

IUPAC(1S,3S)-3-acetyl-3,10-dihydroxy-12-hydroxyimino-1-nitroso-2,4-dihydro-1H-tetracene-5,6,11-trione
SMILESCC(=O)[C@]1(O)Cc2c(c(=NO)c3c(=O)c4c(O)cccc4c(=O)c=3c2=O)[C@@H](N=O)C1
InChIInChI=1S/C20H14N2O8/c1-7(23)20(28)5-9-12(10(6-20)21-29)16(22-30)14-15(18(9)26)17(25)8-3-2-4-11(24)13(8)19(14)27/h2-4,10,24,28,30H,5-6H2,1H3/t10-,20-/m0/s1
InChIKeyLTIGRNLIUMPDFB-FVINQWEUSA-N
MW410.34 g/mol
LogP-0.41
Rot. Bonds2

About (1S,3S)-3-acetyl-3,10-dihydroxy-12-hydroxyimino-1-nitroso-2,4-dihydro-1H-tetracene-5,6,11-trione

(1S,3S)-3-acetyl-3,10-dihydroxy-12-hydroxyimino-1-nitroso-2,4-dihydro-1H-tetracene-5,6,11-trione (PubChem CID 163460549) has the molecular formula C20H14N2O8 and a molecular weight of 410.34 g/mol. Its IUPAC name is (1S,3S)-3-acetyl-3,10-dihydroxy-12-hydroxyimino-1-nitroso-2,4-dihydro-1H-tetracene-5,6,11-trione.

Molecular Properties

Compound Name(1S,3S)-3-acetyl-3,10-dihydroxy-12-hydroxyimino-1-nitroso-2,4-dihydro-1H-tetracene-5,6,11-trione
PubChem CID163460549
Molecular FormulaC20H14N2O8
Molecular Weight410.34 g/mol
Exact Mass410.08
IUPAC Name(1S,3S)-3-acetyl-3,10-dihydroxy-12-hydroxyimino-1-nitroso-2,4-dihydro-1H-tetracene-5,6,11-trione
SMILESCC(=O)[C@]1(O)Cc2c(c(=NO)c3c(=O)c4c(O)cccc4c(=O)c=3c2=O)[C@@H](N=O)C1
InChIInChI=1S/C20H14N2O8/c1-7(23)20(28)5-9-12(10(6-20)21-29)16(22-30)14-15(18(9)26)17(25)8-3-2-4-11(24)13(8)19(14)27/h2-4,10,24,28,30H,5-6H2,1H3/t10-,20-/m0/s1
InChIKeyLTIGRNLIUMPDFB-FVINQWEUSA-N
XLogP-0.41
TPSA170.76 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.34
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3S)-3-acetyl-3,10-dihydroxy-12-hydroxyimino-1-nitroso-2,4-dihydro-1H-tetracene-5,6,11-trione?
The IUPAC name of (1S,3S)-3-acetyl-3,10-dihydroxy-12-hydroxyimino-1-nitroso-2,4-dihydro-1H-tetracene-5,6,11-trione (CID 163460549) is (1S,3S)-3-acetyl-3,10-dihydroxy-12-hydroxyimino-1-nitroso-2,4-dihydro-1H-tetracene-5,6,11-trione.
What is the SMILES notation for (1S,3S)-3-acetyl-3,10-dihydroxy-12-hydroxyimino-1-nitroso-2,4-dihydro-1H-tetracene-5,6,11-trione?
The canonical SMILES for (1S,3S)-3-acetyl-3,10-dihydroxy-12-hydroxyimino-1-nitroso-2,4-dihydro-1H-tetracene-5,6,11-trione is CC(=O)[C@]1(O)Cc2c(c(=NO)c3c(=O)c4c(O)cccc4c(=O)c=3c2=O)[C@@H](N=O)C1.
What is the InChIKey of (1S,3S)-3-acetyl-3,10-dihydroxy-12-hydroxyimino-1-nitroso-2,4-dihydro-1H-tetracene-5,6,11-trione?
The InChIKey is LTIGRNLIUMPDFB-FVINQWEUSA-N. The full InChI is InChI=1S/C20H14N2O8/c1-7(23)20(28)5-9-12(10(6-20)21-29)16(22-30)14-15(18(9)26)17(25)8-3-2-4-11(24)13(8)19(14)27/h2-4,10,24,28,30H,5-6H2,1H3/t10-,20-/m0/s1.
What are the key properties of (1S,3S)-3-acetyl-3,10-dihydroxy-12-hydroxyimino-1-nitroso-2,4-dihydro-1H-tetracene-5,6,11-trione?
(1S,3S)-3-acetyl-3,10-dihydroxy-12-hydroxyimino-1-nitroso-2,4-dihydro-1H-tetracene-5,6,11-trione has a molecular weight of 410.34 g/mol, XLogP of -0.41, 2 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-3-acetyl-3,10-dihydroxy-12-hydroxyimino-1-nitroso-2,4-dihydro-1H-tetracene-5,6,11-trione is sourced from PubChem (CID 163460549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).