(4S,4aS,5aS,12aR)-4-[ethyl(methyl)amino]-1,10,11,12a-tetrahydroxy-4a-methyl-8-(1-methylpyrrolidin-2-yl)-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide

C28H35N3O7 — CID 138509346

About (4S,4aS,5aS,12aR)-4-[ethyl(methyl)amino]-1,10,11,12a-tetrahydroxy-4a-methyl-8-(1-methylpyrrolidin-2-yl)-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide

(4S,4aS,5aS,12aR)-4-[ethyl(methyl)amino]-1,10,11,12a-tetrahydroxy-4a-methyl-8-(1-methylpyrrolidin-2-yl)-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide (PubChem CID 138509346) has the molecular formula C28H35N3O7 and a molecular weight of 525.60 g/mol. Its IUPAC name is (4S,4aS,5aS,12aR)-4-[ethyl(methyl)amino]-1,10,11,12a-tetrahydroxy-4a-methyl-8-(1-methylpyrrolidin-2-yl)-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aS,12aR)-4-[ethyl(methyl)amino]-1,10,11,12a-tetrahydroxy-4a-methyl-8-(1-methylpyrrolidin-2-yl)-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide
• PubChem CID: 138509346
• Molecular Formula: C28H35N3O7
• Molecular Weight: 525.60 g/mol
• Exact Mass: 525.25
• IUPAC Name: (4S,4aS,5aS,12aR)-4-[ethyl(methyl)amino]-1,10,11,12a-tetrahydroxy-4a-methyl-8-(1-methylpyrrolidin-2-yl)-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide
• SMILES: CCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cc(C5CCCN5C)cc4C[C@H]3C[C@@]12C
• InChI: InChI=1S/C28H35N3O7/c1-5-30(3)23-22(34)20(26(29)37)25(36)28(38)24(35)19-15(12-27(23,28)2)10-14-9-13(16-7-6-8-31(16)4)11-17(32)18(14)21(19)33/h9,11,15-16,23,32-33,36,38H,5-8,10,12H2,1-4H3,(H2,29,37)/t15-,16?,23+,27-,28-/m0/s1
• InChIKey: FTDKICGAKLDWDD-RENCWYKKSA-N
• XLogP: 1.51
• TPSA: 164.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.60
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	5
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,5aS,12aR)-4-[ethyl(methyl)amino]-1,10,11,12a-tetrahydroxy-4a-methyl-8-(1-methylpyrrolidin-2-yl)-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aS,12aR)-4-[ethyl(methyl)amino]-1,10,11,12a-tetrahydroxy-4a-methyl-8-(1-methylpyrrolidin-2-yl)-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide (CID 138509346) is (4S,4aS,5aS,12aR)-4-[ethyl(methyl)amino]-1,10,11,12a-tetrahydroxy-4a-methyl-8-(1-methylpyrrolidin-2-yl)-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aS,12aR)-4-[ethyl(methyl)amino]-1,10,11,12a-tetrahydroxy-4a-methyl-8-(1-methylpyrrolidin-2-yl)-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aS,12aR)-4-[ethyl(methyl)amino]-1,10,11,12a-tetrahydroxy-4a-methyl-8-(1-methylpyrrolidin-2-yl)-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide is CCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cc(C5CCCN5C)cc4C[C@H]3C[C@@]12C.

What is the InChIKey of (4S,4aS,5aS,12aR)-4-[ethyl(methyl)amino]-1,10,11,12a-tetrahydroxy-4a-methyl-8-(1-methylpyrrolidin-2-yl)-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide?

The InChIKey is FTDKICGAKLDWDD-RENCWYKKSA-N. The full InChI is InChI=1S/C28H35N3O7/c1-5-30(3)23-22(34)20(26(29)37)25(36)28(38)24(35)19-15(12-27(23,28)2)10-14-9-13(16-7-6-8-31(16)4)11-17(32)18(14)21(19)33/h9,11,15-16,23,32-33,36,38H,5-8,10,12H2,1-4H3,(H2,29,37)/t15-,16?,23+,27-,28-/m0/s1.

What are the key properties of (4S,4aS,5aS,12aR)-4-[ethyl(methyl)amino]-1,10,11,12a-tetrahydroxy-4a-methyl-8-(1-methylpyrrolidin-2-yl)-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide?

(4S,4aS,5aS,12aR)-4-[ethyl(methyl)amino]-1,10,11,12a-tetrahydroxy-4a-methyl-8-(1-methylpyrrolidin-2-yl)-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide has a molecular weight of 525.60 g/mol, XLogP of 1.51, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aS,12aR)-4-[ethyl(methyl)amino]-1,10,11,12a-tetrahydroxy-4a-methyl-8-(1-methylpyrrolidin-2-yl)-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 138509346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).