(4R,4aS,5R,5aR,6Z,12aR)-6-[(4-bromophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide

C28H25BrN2O8 — CID 123406936

IUPAC(4R,4aS,5R,5aR,6Z,12aR)-6-[(4-bromophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@H]1C(=O)C(C(N)=O)C(=O)[C@]2(O)C(=O)C3C(=O)c4c(O)cccc4/C(=C\c4ccc(Br)cc4)[C@@H]3[C@@H](O)[C@H]12
InChIInChI=1S/C28H25BrN2O8/c1-31(2)21-20-23(34)17-14(10-11-6-8-12(29)9-7-11)13-4-3-5-15(32)16(13)22(33)18(17)25(36)28(20,39)26(37)19(24(21)35)27(30)38/h3-10,17-21,23,32,34,39H,1-2H3,(H2,30,38)/b14-10+/t17-,18?,19?,20-,21+,23+,28+/m0/s1
InChIKeyVIAUOFAEDBUWAR-HVOHDFRCSA-N
MW597.42 g/mol
LogP0.60
Rot. Bonds3

About (4R,4aS,5R,5aR,6Z,12aR)-6-[(4-bromophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide

(4R,4aS,5R,5aR,6Z,12aR)-6-[(4-bromophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 123406936) has the molecular formula C28H25BrN2O8 and a molecular weight of 597.42 g/mol. Its IUPAC name is (4R,4aS,5R,5aR,6Z,12aR)-6-[(4-bromophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4R,4aS,5R,5aR,6Z,12aR)-6-[(4-bromophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID123406936
Molecular FormulaC28H25BrN2O8
Molecular Weight597.42 g/mol
Exact Mass596.08
IUPAC Name(4R,4aS,5R,5aR,6Z,12aR)-6-[(4-bromophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@H]1C(=O)C(C(N)=O)C(=O)[C@]2(O)C(=O)C3C(=O)c4c(O)cccc4/C(=C\c4ccc(Br)cc4)[C@@H]3[C@@H](O)[C@H]12
InChIInChI=1S/C28H25BrN2O8/c1-31(2)21-20-23(34)17-14(10-11-6-8-12(29)9-7-11)13-4-3-5-15(32)16(13)22(33)18(17)25(36)28(20,39)26(37)19(24(21)35)27(30)38/h3-10,17-21,23,32,34,39H,1-2H3,(H2,30,38)/b14-10+/t17-,18?,19?,20-,21+,23+,28+/m0/s1
InChIKeyVIAUOFAEDBUWAR-HVOHDFRCSA-N
XLogP0.60
TPSA175.30 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.42
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (4R,4aS,5R,5aR,6Z,12aR)-6-[(4-bromophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,5R,5aR,6Z,12aR)-6-[(4-bromophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4R,4aS,5R,5aR,6Z,12aR)-6-[(4-bromophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide (CID 123406936) is (4R,4aS,5R,5aR,6Z,12aR)-6-[(4-bromophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4R,4aS,5R,5aR,6Z,12aR)-6-[(4-bromophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4R,4aS,5R,5aR,6Z,12aR)-6-[(4-bromophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide is CN(C)[C@H]1C(=O)C(C(N)=O)C(=O)[C@]2(O)C(=O)C3C(=O)c4c(O)cccc4/C(=C\c4ccc(Br)cc4)[C@@H]3[C@@H](O)[C@H]12.
What is the InChIKey of (4R,4aS,5R,5aR,6Z,12aR)-6-[(4-bromophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is VIAUOFAEDBUWAR-HVOHDFRCSA-N. The full InChI is InChI=1S/C28H25BrN2O8/c1-31(2)21-20-23(34)17-14(10-11-6-8-12(29)9-7-11)13-4-3-5-15(32)16(13)22(33)18(17)25(36)28(20,39)26(37)19(24(21)35)27(30)38/h3-10,17-21,23,32,34,39H,1-2H3,(H2,30,38)/b14-10+/t17-,18?,19?,20-,21+,23+,28+/m0/s1.
What are the key properties of (4R,4aS,5R,5aR,6Z,12aR)-6-[(4-bromophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?
(4R,4aS,5R,5aR,6Z,12aR)-6-[(4-bromophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 597.42 g/mol, XLogP of 0.60, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,5R,5aR,6Z,12aR)-6-[(4-bromophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 123406936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).