(6R,7R)-3-(acetyloxymethyl)-7-[3-[(7-nitro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C29H25N3O9S — CID 157495250

IUPAC(6R,7R)-3-(acetyloxymethyl)-7-[3-[(7-nitro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](CC(=O)COc3ccc4c(c3)CCc3c-4[nH]c4cccc([N+](=O)[O-])c34)[C@H]2SC1
InChIInChI=1S/C29H25N3O9S/c1-14(33)40-11-16-13-42-28-21(27(35)31(28)26(16)29(36)37)10-17(34)12-41-18-6-8-19-15(9-18)5-7-20-24-22(30-25(19)20)3-2-4-23(24)32(38)39/h2-4,6,8-9,21,28,30H,5,7,10-13H2,1H3,(H,36,37)/t21-,28-/m1/s1
InChIKeyBXTGOIIAQKHVFO-LYZGTLIUSA-N
MW591.60 g/mol
LogP3.61
Rot. Bonds9

About (6R,7R)-3-(acetyloxymethyl)-7-[3-[(7-nitro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-(acetyloxymethyl)-7-[3-[(7-nitro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 157495250) has the molecular formula C29H25N3O9S and a molecular weight of 591.60 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-[3-[(7-nitro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-3-(acetyloxymethyl)-7-[3-[(7-nitro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID157495250
Molecular FormulaC29H25N3O9S
Molecular Weight591.60 g/mol
Exact Mass591.13
IUPAC Name(6R,7R)-3-(acetyloxymethyl)-7-[3-[(7-nitro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](CC(=O)COc3ccc4c(c3)CCc3c-4[nH]c4cccc([N+](=O)[O-])c34)[C@H]2SC1
InChIInChI=1S/C29H25N3O9S/c1-14(33)40-11-16-13-42-28-21(27(35)31(28)26(16)29(36)37)10-17(34)12-41-18-6-8-19-15(9-18)5-7-20-24-22(30-25(19)20)3-2-4-23(24)32(38)39/h2-4,6,8-9,21,28,30H,5,7,10-13H2,1H3,(H,36,37)/t21-,28-/m1/s1
InChIKeyBXTGOIIAQKHVFO-LYZGTLIUSA-N
XLogP3.61
TPSA169.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.60
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (6R,7R)-3-(acetyloxymethyl)-7-[3-[(7-nitro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[3-[(7-nitro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[3-[(7-nitro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 157495250) is (6R,7R)-3-(acetyloxymethyl)-7-[3-[(7-nitro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-3-(acetyloxymethyl)-7-[3-[(7-nitro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-3-(acetyloxymethyl)-7-[3-[(7-nitro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](CC(=O)COc3ccc4c(c3)CCc3c-4[nH]c4cccc([N+](=O)[O-])c34)[C@H]2SC1.
What is the InChIKey of (6R,7R)-3-(acetyloxymethyl)-7-[3-[(7-nitro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is BXTGOIIAQKHVFO-LYZGTLIUSA-N. The full InChI is InChI=1S/C29H25N3O9S/c1-14(33)40-11-16-13-42-28-21(27(35)31(28)26(16)29(36)37)10-17(34)12-41-18-6-8-19-15(9-18)5-7-20-24-22(30-25(19)20)3-2-4-23(24)32(38)39/h2-4,6,8-9,21,28,30H,5,7,10-13H2,1H3,(H,36,37)/t21-,28-/m1/s1.
What are the key properties of (6R,7R)-3-(acetyloxymethyl)-7-[3-[(7-nitro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-3-(acetyloxymethyl)-7-[3-[(7-nitro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 591.60 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-3-(acetyloxymethyl)-7-[3-[(7-nitro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 157495250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).