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

C22H24N2O9 — CID 170455099

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

(4S,4aR,5R,6S,12aR)-4-(dimethylamino)-1,5,5a,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide (PubChem CID 170455099) has the molecular formula C22H24N2O9 and a molecular weight of 460.44 g/mol. Its IUPAC name is (4S,4aR,5R,6S,12aR)-4-(dimethylamino)-1,5,5a,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aR,5R,6S,12aR)-4-(dimethylamino)-1,5,5a,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide
• PubChem CID: 170455099
• Molecular Formula: C22H24N2O9
• Molecular Weight: 460.44 g/mol
• Exact Mass: 460.15
• IUPAC Name: (4S,4aR,5R,6S,12aR)-4-(dimethylamino)-1,5,5a,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide
• SMILES: C[C@H]1c2cccc(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)C21O
• InChI: InChI=1S/C22H24N2O9/c1-7-8-5-4-6-9(25)10(8)15(26)13-19(30)22(33)12(18(29)21(7,13)32)14(24(2)3)16(27)11(17(22)28)20(23)31/h4-7,12,14,18,25-26,28-29,32-33H,1-3H3,(H2,23,31)/t7-,12+,14-,18+,21?,22+/m0/s1
• InChIKey: LQJSQZJQCTUQRR-SGXYDZMJSA-N
• XLogP: -1.39
• TPSA: 201.85 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	460.44
LogP ≤ 5	-1.39
H-Bond Donors ≤ 5	7
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 (4S,4aR,5R,6S,12aR)-4-(dimethylamino)-1,5,5a,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aR,5R,6S,12aR)-4-(dimethylamino)-1,5,5a,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide (CID 170455099) is (4S,4aR,5R,6S,12aR)-4-(dimethylamino)-1,5,5a,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide.

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

The canonical SMILES for (4S,4aR,5R,6S,12aR)-4-(dimethylamino)-1,5,5a,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide is C[C@H]1c2cccc(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)C21O.

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

The InChIKey is LQJSQZJQCTUQRR-SGXYDZMJSA-N. The full InChI is InChI=1S/C22H24N2O9/c1-7-8-5-4-6-9(25)10(8)15(26)13-19(30)22(33)12(18(29)21(7,13)32)14(24(2)3)16(27)11(17(22)28)20(23)31/h4-7,12,14,18,25-26,28-29,32-33H,1-3H3,(H2,23,31)/t7-,12+,14-,18+,21?,22+/m0/s1.

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

(4S,4aR,5R,6S,12aR)-4-(dimethylamino)-1,5,5a,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide has a molecular weight of 460.44 g/mol, XLogP of -1.39, 2 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aR,5R,6S,12aR)-4-(dimethylamino)-1,5,5a,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 170455099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).