(4R,4aR,5aS,12aS)-7-[(E)-2-(4-bromophenyl)ethenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C29H27BrN2O7 — CID 58461272

About (4R,4aR,5aS,12aS)-7-[(E)-2-(4-bromophenyl)ethenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4R,4aR,5aS,12aS)-7-[(E)-2-(4-bromophenyl)ethenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58461272) has the molecular formula C29H27BrN2O7 and a molecular weight of 595.45 g/mol. Its IUPAC name is (4R,4aR,5aS,12aS)-7-[(E)-2-(4-bromophenyl)ethenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aR,5aS,12aS)-7-[(E)-2-(4-bromophenyl)ethenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 58461272
• Molecular Formula: C29H27BrN2O7
• Molecular Weight: 595.45 g/mol
• Exact Mass: 594.10
• IUPAC Name: (4R,4aR,5aS,12aS)-7-[(E)-2-(4-bromophenyl)ethenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)[C@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)ccc(/C=C/c5ccc(Br)cc5)c4C[C@@H]3C[C@H]12
• InChI: InChI=1S/C29H27BrN2O7/c1-32(2)23-18-12-15-11-17-14(6-3-13-4-8-16(30)9-5-13)7-10-19(33)21(17)24(34)20(15)26(36)29(18,39)27(37)22(25(23)35)28(31)38/h3-10,15,18,23,33-34,37,39H,11-12H2,1-2H3,(H2,31,38)/b6-3+/t15-,18-,23-,29-/m1/s1
• InChIKey: SMJDHYKRKOXLKL-QVTNCPQJSA-N
• XLogP: 2.90
• TPSA: 161.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.45
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,5aS,12aS)-7-[(E)-2-(4-bromophenyl)ethenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4R,4aR,5aS,12aS)-7-[(E)-2-(4-bromophenyl)ethenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58461272) is (4R,4aR,5aS,12aS)-7-[(E)-2-(4-bromophenyl)ethenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4R,4aR,5aS,12aS)-7-[(E)-2-(4-bromophenyl)ethenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4R,4aR,5aS,12aS)-7-[(E)-2-(4-bromophenyl)ethenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)[C@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)ccc(/C=C/c5ccc(Br)cc5)c4C[C@@H]3C[C@H]12.

What is the InChIKey of (4R,4aR,5aS,12aS)-7-[(E)-2-(4-bromophenyl)ethenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is SMJDHYKRKOXLKL-QVTNCPQJSA-N. The full InChI is InChI=1S/C29H27BrN2O7/c1-32(2)23-18-12-15-11-17-14(6-3-13-4-8-16(30)9-5-13)7-10-19(33)21(17)24(34)20(15)26(36)29(18,39)27(37)22(25(23)35)28(31)38/h3-10,15,18,23,33-34,37,39H,11-12H2,1-2H3,(H2,31,38)/b6-3+/t15-,18-,23-,29-/m1/s1.

What are the key properties of (4R,4aR,5aS,12aS)-7-[(E)-2-(4-bromophenyl)ethenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4R,4aR,5aS,12aS)-7-[(E)-2-(4-bromophenyl)ethenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 595.45 g/mol, XLogP of 2.90, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aR,5aS,12aS)-7-[(E)-2-(4-bromophenyl)ethenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58461272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).