(4S,4aS,6S,12aR)-1,4,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

C20H19NO9 — CID 117066049

About (4S,4aS,6S,12aR)-1,4,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

(4S,4aS,6S,12aR)-1,4,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide (PubChem CID 117066049) has the molecular formula C20H19NO9 and a molecular weight of 417.37 g/mol. Its IUPAC name is (4S,4aS,6S,12aR)-1,4,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,6S,12aR)-1,4,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
• PubChem CID: 117066049
• Molecular Formula: C20H19NO9
• Molecular Weight: 417.37 g/mol
• Exact Mass: 417.11
• IUPAC Name: (4S,4aS,6S,12aR)-1,4,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
• SMILES: C[C@@]1(O)c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](O)[C@@H]3CC21
• InChI: InChI=1S/C20H19NO9/c1-19(29)6-3-2-4-9(22)10(6)14(24)11-7(19)5-8-13(23)15(25)12(18(21)28)17(27)20(8,30)16(11)26/h2-4,7-8,13,22-24,27,29-30H,5H2,1H3,(H2,21,28)/t7?,8-,13-,19+,20-/m0/s1
• InChIKey: RRPIKAJGYVMZJN-SBQBIZKYSA-N
• XLogP: -0.94
• TPSA: 198.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.37
LogP ≤ 5	-0.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,6S,12aR)-1,4,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,6S,12aR)-1,4,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide (CID 117066049) is (4S,4aS,6S,12aR)-1,4,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,6S,12aR)-1,4,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,6S,12aR)-1,4,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide is C[C@@]1(O)c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](O)[C@@H]3CC21.

What is the InChIKey of (4S,4aS,6S,12aR)-1,4,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?

The InChIKey is RRPIKAJGYVMZJN-SBQBIZKYSA-N. The full InChI is InChI=1S/C20H19NO9/c1-19(29)6-3-2-4-9(22)10(6)14(24)11-7(19)5-8-13(23)15(25)12(18(21)28)17(27)20(8,30)16(11)26/h2-4,7-8,13,22-24,27,29-30H,5H2,1H3,(H2,21,28)/t7?,8-,13-,19+,20-/m0/s1.

What are the key properties of (4S,4aS,6S,12aR)-1,4,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?

(4S,4aS,6S,12aR)-1,4,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide has a molecular weight of 417.37 g/mol, XLogP of -0.94, 1 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,6S,12aR)-1,4,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 117066049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).