(4R,4aS,5R,5aS,12aS)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-(hydroxymethyl)-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

C22H24N2O10 — CID 58461432

About (4R,4aS,5R,5aS,12aS)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-(hydroxymethyl)-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

(4R,4aS,5R,5aS,12aS)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-(hydroxymethyl)-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide (PubChem CID 58461432) has the molecular formula C22H24N2O10 and a molecular weight of 476.44 g/mol. Its IUPAC name is (4R,4aS,5R,5aS,12aS)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-(hydroxymethyl)-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aS,5R,5aS,12aS)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-(hydroxymethyl)-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
• PubChem CID: 58461432
• Molecular Formula: C22H24N2O10
• Molecular Weight: 476.44 g/mol
• Exact Mass: 476.14
• IUPAC Name: (4R,4aS,5R,5aS,12aS)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-(hydroxymethyl)-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-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)cccc4C(O)(CO)[C@@H]3[C@@H](O)[C@H]12
• InChI: InChI=1S/C22H24N2O10/c1-24(2)14-13-17(29)12-10(18(30)22(13,34)19(31)11(16(14)28)20(23)32)15(27)9-7(21(12,33)6-25)4-3-5-8(9)26/h3-5,12-14,17,25-27,29,31,33-34H,6H2,1-2H3,(H2,23,32)/t12-,13-,14+,17+,21?,22+/m0/s1
• InChIKey: GXSXBKIOOBYKBW-GBUIDMNKSA-N
• XLogP: -2.43
• TPSA: 222.08 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	476.44
LogP ≤ 5	-2.43
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4R,4aS,5R,5aS,12aS)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-(hydroxymethyl)-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide (CID 58461432) is (4R,4aS,5R,5aS,12aS)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-(hydroxymethyl)-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide.

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

The canonical SMILES for (4R,4aS,5R,5aS,12aS)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-(hydroxymethyl)-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-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)cccc4C(O)(CO)[C@@H]3[C@@H](O)[C@H]12.

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

The InChIKey is GXSXBKIOOBYKBW-GBUIDMNKSA-N. The full InChI is InChI=1S/C22H24N2O10/c1-24(2)14-13-17(29)12-10(18(30)22(13,34)19(31)11(16(14)28)20(23)32)15(27)9-7(21(12,33)6-25)4-3-5-8(9)26/h3-5,12-14,17,25-27,29,31,33-34H,6H2,1-2H3,(H2,23,32)/t12-,13-,14+,17+,21?,22+/m0/s1.

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

(4R,4aS,5R,5aS,12aS)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-(hydroxymethyl)-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide has a molecular weight of 476.44 g/mol, XLogP of -2.43, 3 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,5R,5aS,12aS)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-(hydroxymethyl)-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 58461432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).