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

C21H22N2O9 — CID 101229446

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

(4R,4aR,5S,5aR,6S,12aR)-1,5,6,10,11,12a-hexahydroxy-6-methyl-4-(methylamino)-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide (PubChem CID 101229446) has the molecular formula C21H22N2O9 and a molecular weight of 446.41 g/mol. Its IUPAC name is (4R,4aR,5S,5aR,6S,12aR)-1,5,6,10,11,12a-hexahydroxy-6-methyl-4-(methylamino)-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aR,5S,5aR,6S,12aR)-1,5,6,10,11,12a-hexahydroxy-6-methyl-4-(methylamino)-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
• PubChem CID: 101229446
• Molecular Formula: C21H22N2O9
• Molecular Weight: 446.41 g/mol
• Exact Mass: 446.13
• IUPAC Name: (4R,4aR,5S,5aR,6S,12aR)-1,5,6,10,11,12a-hexahydroxy-6-methyl-4-(methylamino)-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
• SMILES: CN[C@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12
• InChI: InChI=1S/C21H22N2O9/c1-20(31)6-4-3-5-7(24)8(6)14(25)9-11(20)16(27)12-13(23-2)15(26)10(19(22)30)18(29)21(12,32)17(9)28/h3-5,11-13,16,23-25,27,29,31-32H,1-2H3,(H2,22,30)/t11-,12-,13-,16+,20-,21+/m1/s1
• InChIKey: FPZGHVQFWFQVFK-FKMLFAQQSA-N
• XLogP: -1.74
• TPSA: 210.64 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.41
LogP ≤ 5	-1.74
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4R,4aR,5S,5aR,6S,12aR)-1,5,6,10,11,12a-hexahydroxy-6-methyl-4-(methylamino)-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide (CID 101229446) is (4R,4aR,5S,5aR,6S,12aR)-1,5,6,10,11,12a-hexahydroxy-6-methyl-4-(methylamino)-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide.

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

The canonical SMILES for (4R,4aR,5S,5aR,6S,12aR)-1,5,6,10,11,12a-hexahydroxy-6-methyl-4-(methylamino)-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide is CN[C@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12.

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

The InChIKey is FPZGHVQFWFQVFK-FKMLFAQQSA-N. The full InChI is InChI=1S/C21H22N2O9/c1-20(31)6-4-3-5-7(24)8(6)14(25)9-11(20)16(27)12-13(23-2)15(26)10(19(22)30)18(29)21(12,32)17(9)28/h3-5,11-13,16,23-25,27,29,31-32H,1-2H3,(H2,22,30)/t11-,12-,13-,16+,20-,21+/m1/s1.

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

(4R,4aR,5S,5aR,6S,12aR)-1,5,6,10,11,12a-hexahydroxy-6-methyl-4-(methylamino)-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide has a molecular weight of 446.41 g/mol, XLogP of -1.74, 2 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aR,5S,5aR,6S,12aR)-1,5,6,10,11,12a-hexahydroxy-6-methyl-4-(methylamino)-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 101229446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).