(4R,4aS,5aR,12aS)-9-amino-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C25H25N3O8 — CID 137476221

About (4R,4aS,5aR,12aS)-9-amino-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4R,4aS,5aR,12aS)-9-amino-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 137476221) has the molecular formula C25H25N3O8 and a molecular weight of 495.49 g/mol. Its IUPAC name is (4R,4aS,5aR,12aS)-9-amino-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aS,5aR,12aS)-9-amino-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 137476221
• Molecular Formula: C25H25N3O8
• Molecular Weight: 495.49 g/mol
• Exact Mass: 495.16
• IUPAC Name: (4R,4aS,5aR,12aS)-9-amino-4-(dimethylamino)-7-(furan-3-yl)-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)c(N)cc(-c5ccoc5)c4C[C@H]3C[C@@H]12
• InChI: InChI=1S/C25H25N3O8/c1-28(2)18-13-6-10-5-12-11(9-3-4-36-8-9)7-14(26)19(29)16(12)20(30)15(10)22(32)25(13,35)23(33)17(21(18)31)24(27)34/h3-4,7-8,10,13,18,29-30,33,35H,5-6,26H2,1-2H3,(H2,27,34)/t10-,13-,18+,25+/m0/s1
• InChIKey: HUMXVILFZQLRHH-FPTJEHDDSA-N
• XLogP: 0.81
• TPSA: 200.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.49
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,5aR,12aS)-9-amino-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4R,4aS,5aR,12aS)-9-amino-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 137476221) is (4R,4aS,5aR,12aS)-9-amino-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4R,4aS,5aR,12aS)-9-amino-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4R,4aS,5aR,12aS)-9-amino-4-(dimethylamino)-7-(furan-3-yl)-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)c(N)cc(-c5ccoc5)c4C[C@H]3C[C@@H]12.

What is the InChIKey of (4R,4aS,5aR,12aS)-9-amino-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is HUMXVILFZQLRHH-FPTJEHDDSA-N. The full InChI is InChI=1S/C25H25N3O8/c1-28(2)18-13-6-10-5-12-11(9-3-4-36-8-9)7-14(26)19(29)16(12)20(30)15(10)22(32)25(13,35)23(33)17(21(18)31)24(27)34/h3-4,7-8,10,13,18,29-30,33,35H,5-6,26H2,1-2H3,(H2,27,34)/t10-,13-,18+,25+/m0/s1.

What are the key properties of (4R,4aS,5aR,12aS)-9-amino-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4R,4aS,5aR,12aS)-9-amino-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 495.49 g/mol, XLogP of 0.81, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,5aR,12aS)-9-amino-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 137476221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).