(4S,4aR,5S,5aR,12aR)-7-amino-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

C22H23N3O8 — CID 67474432

About (4S,4aR,5S,5aR,12aR)-7-amino-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

(4S,4aR,5S,5aR,12aR)-7-amino-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide (PubChem CID 67474432) has the molecular formula C22H23N3O8 and a molecular weight of 457.44 g/mol. Its IUPAC name is (4S,4aR,5S,5aR,12aR)-7-amino-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aR,5S,5aR,12aR)-7-amino-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
• PubChem CID: 67474432
• Molecular Formula: C22H23N3O8
• Molecular Weight: 457.44 g/mol
• Exact Mass: 457.15
• IUPAC Name: (4S,4aR,5S,5aR,12aR)-7-amino-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
• SMILES: C=C1c2c(N)ccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12
• InChI: InChI=1S/C22H23N3O8/c1-6-9-7(23)4-5-8(26)11(9)16(27)12-10(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30/h4-5,10,14-15,17,26-28,31,33H,1,23H2,2-3H3,(H2,24,32)/t10-,14-,15+,17+,22+/m1/s1
• InChIKey: TVDFCQUCKNKSQZ-IWVLMIASSA-N
• XLogP: -1.01
• TPSA: 207.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.44
LogP ≤ 5	-1.01
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5S,5aR,12aR)-7-amino-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aR,5S,5aR,12aR)-7-amino-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide (CID 67474432) is (4S,4aR,5S,5aR,12aR)-7-amino-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aR,5S,5aR,12aR)-7-amino-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aR,5S,5aR,12aR)-7-amino-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide is C=C1c2c(N)ccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12.

What is the InChIKey of (4S,4aR,5S,5aR,12aR)-7-amino-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?

The InChIKey is TVDFCQUCKNKSQZ-IWVLMIASSA-N. The full InChI is InChI=1S/C22H23N3O8/c1-6-9-7(23)4-5-8(26)11(9)16(27)12-10(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30/h4-5,10,14-15,17,26-28,31,33H,1,23H2,2-3H3,(H2,24,32)/t10-,14-,15+,17+,22+/m1/s1.

What are the key properties of (4S,4aR,5S,5aR,12aR)-7-amino-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?

(4S,4aR,5S,5aR,12aR)-7-amino-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide has a molecular weight of 457.44 g/mol, XLogP of -1.01, 2 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aR,5S,5aR,12aR)-7-amino-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 67474432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).