4-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl fluoride

C26H20FNO8 — CID 58627700

IUPAC4-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl fluoride
SMILESNC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(C(=O)F)cc5)c4C[C@H]3C[C@H]2CC1=O
InChIInChI=1S/C26H20FNO8/c27-24(34)11-3-1-10(2-4-11)14-5-6-16(29)19-15(14)8-12-7-13-9-17(30)20(25(28)35)23(33)26(13,36)22(32)18(12)21(19)31/h1-6,12-13,29,31,33,36H,7-9H2,(H2,28,35)/t12-,13+,26+/m1/s1
InChIKeyAZWLNMMOHLOYIP-ZCDIYMNCSA-N
MW493.44 g/mol
LogP2.20
Rot. Bonds3

About 4-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl fluoride

4-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl fluoride (PubChem CID 58627700) has the molecular formula C26H20FNO8 and a molecular weight of 493.44 g/mol. Its IUPAC name is 4-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl fluoride.

Molecular Properties

Compound Name4-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl fluoride
PubChem CID58627700
Molecular FormulaC26H20FNO8
Molecular Weight493.44 g/mol
Exact Mass493.12
IUPAC Name4-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl fluoride
SMILESNC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(C(=O)F)cc5)c4C[C@H]3C[C@H]2CC1=O
InChIInChI=1S/C26H20FNO8/c27-24(34)11-3-1-10(2-4-11)14-5-6-16(29)19-15(14)8-12-7-13-9-17(30)20(25(28)35)23(33)26(13,36)22(32)18(12)21(19)31/h1-6,12-13,29,31,33,36H,7-9H2,(H2,28,35)/t12-,13+,26+/m1/s1
InChIKeyAZWLNMMOHLOYIP-ZCDIYMNCSA-N
XLogP2.20
TPSA175.22 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.44
LogP ≤ 52.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl fluoride?
The IUPAC name of 4-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl fluoride (CID 58627700) is 4-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl fluoride.
What is the SMILES notation for 4-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl fluoride?
The canonical SMILES for 4-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl fluoride is NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(C(=O)F)cc5)c4C[C@H]3C[C@H]2CC1=O.
What is the InChIKey of 4-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl fluoride?
The InChIKey is AZWLNMMOHLOYIP-ZCDIYMNCSA-N. The full InChI is InChI=1S/C26H20FNO8/c27-24(34)11-3-1-10(2-4-11)14-5-6-16(29)19-15(14)8-12-7-13-9-17(30)20(25(28)35)23(33)26(13,36)22(32)18(12)21(19)31/h1-6,12-13,29,31,33,36H,7-9H2,(H2,28,35)/t12-,13+,26+/m1/s1.
What are the key properties of 4-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl fluoride?
4-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl fluoride has a molecular weight of 493.44 g/mol, XLogP of 2.20, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl fluoride is sourced from PubChem (CID 58627700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).