(5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[4-(methyliminomethylamino)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;molecular hydrogen

C27H27N3O7 — CID 159311428

About (5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[4-(methyliminomethylamino)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;molecular hydrogen

(5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[4-(methyliminomethylamino)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;molecular hydrogen (PubChem CID 159311428) has the molecular formula C27H27N3O7 and a molecular weight of 505.53 g/mol. Its IUPAC name is (5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[4-(methyliminomethylamino)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: (5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[4-(methyliminomethylamino)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;molecular hydrogen
• PubChem CID: 159311428
• Molecular Formula: C27H27N3O7
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.18
• IUPAC Name: (5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[4-(methyliminomethylamino)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;molecular hydrogen
• SMILES: C/N=C/Nc1ccc(-c2ccc(O)c3c2C[C@H]2CC4CC(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)cc1.[H][H]
• InChI: InChI=1S/C27H25N3O7.H2/c1-29-11-30-15-4-2-12(3-5-15)16-6-7-18(31)21-17(16)9-13-8-14-10-19(32)22(26(28)36)25(35)27(14,37)24(34)20(13)23(21)33;/h2-7,11,13-14,31,33,35,37H,8-10H2,1H3,(H2,28,36)(H,29,30);1H/t13-,14?,27+;/m1./s1
• InChIKey: DJJGFDMGYPRKPE-IWAUOJCWSA-N
• XLogP: 2.41
• TPSA: 182.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.53
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[4-(methyliminomethylamino)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;molecular hydrogen?

The IUPAC name of (5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[4-(methyliminomethylamino)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;molecular hydrogen (CID 159311428) is (5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[4-(methyliminomethylamino)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;molecular hydrogen.

What is the SMILES notation for (5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[4-(methyliminomethylamino)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;molecular hydrogen?

The canonical SMILES for (5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[4-(methyliminomethylamino)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;molecular hydrogen is C/N=C/Nc1ccc(-c2ccc(O)c3c2C[C@H]2CC4CC(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)cc1.[H][H].

What is the InChIKey of (5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[4-(methyliminomethylamino)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;molecular hydrogen?

The InChIKey is DJJGFDMGYPRKPE-IWAUOJCWSA-N. The full InChI is InChI=1S/C27H25N3O7.H2/c1-29-11-30-15-4-2-12(3-5-15)16-6-7-18(31)21-17(16)9-13-8-14-10-19(32)22(26(28)36)25(35)27(14,37)24(34)20(13)23(21)33;/h2-7,11,13-14,31,33,35,37H,8-10H2,1H3,(H2,28,36)(H,29,30);1H/t13-,14?,27+;/m1./s1.

What are the key properties of (5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[4-(methyliminomethylamino)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;molecular hydrogen?

(5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[4-(methyliminomethylamino)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;molecular hydrogen has a molecular weight of 505.53 g/mol, XLogP of 2.41, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[4-(methyliminomethylamino)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 159311428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).