(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[(ethoxyamino)methyl]-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C25H31N3O8 — CID 163633389

About (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[(ethoxyamino)methyl]-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[(ethoxyamino)methyl]-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 163633389) has the molecular formula C25H31N3O8 and a molecular weight of 501.54 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[(ethoxyamino)methyl]-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[(ethoxyamino)methyl]-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 163633389
• Molecular Formula: C25H31N3O8
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.21
• IUPAC Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[(ethoxyamino)methyl]-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CCONCc1ccc2c(c1O)C(O)=C1C(=O)[C@]3(OC)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2
• InChI: InChI=1S/C25H31N3O8/c1-5-36-27-10-12-7-6-11-8-13-9-14-18(28(2)3)21(31)17(24(26)34)23(33)25(14,35-4)22(32)16(13)20(30)15(11)19(12)29/h6-7,13-14,18,27,29-30,33H,5,8-10H2,1-4H3,(H2,26,34)/t13-,14-,18-,25-/m0/s1
• InChIKey: LLKRQECDDIPOLS-CCCGNOGTSA-N
• XLogP: 0.66
• TPSA: 171.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[(ethoxyamino)methyl]-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[(ethoxyamino)methyl]-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 163633389) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[(ethoxyamino)methyl]-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[(ethoxyamino)methyl]-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[(ethoxyamino)methyl]-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCONCc1ccc2c(c1O)C(O)=C1C(=O)[C@]3(OC)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.

What is the InChIKey of (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[(ethoxyamino)methyl]-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is LLKRQECDDIPOLS-CCCGNOGTSA-N. The full InChI is InChI=1S/C25H31N3O8/c1-5-36-27-10-12-7-6-11-8-13-9-14-18(28(2)3)21(31)17(24(26)34)23(33)25(14,35-4)22(32)16(13)20(30)15(11)19(12)29/h6-7,13-14,18,27,29-30,33H,5,8-10H2,1-4H3,(H2,26,34)/t13-,14-,18-,25-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[(ethoxyamino)methyl]-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[(ethoxyamino)methyl]-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 501.54 g/mol, XLogP of 0.66, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[(ethoxyamino)methyl]-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 163633389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).