(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-9-(propylsulfonylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C25H31N3O10S — CID 54732649

About (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-9-(propylsulfonylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-9-(propylsulfonylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54732649) has the molecular formula C25H31N3O10S and a molecular weight of 565.60 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-9-(propylsulfonylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-9-(propylsulfonylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54732649
• Molecular Formula: C25H31N3O10S
• Molecular Weight: 565.60 g/mol
• Exact Mass: 565.17
• IUPAC Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-9-(propylsulfonylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CCCS(=O)(=O)Nc1cc(OC)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2
• InChI: InChI=1S/C25H31N3O10S/c1-5-6-39(36,37)27-13-9-14(38-4)11-7-10-8-12-18(28(2)3)21(31)17(24(26)34)23(33)25(12,35)22(32)15(10)20(30)16(11)19(13)29/h9-10,12,18,27,29-30,33,35H,5-8H2,1-4H3,(H2,26,34)/t10-,12-,18-,25-/m0/s1
• InChIKey: LZHCCJLXBUSHDE-LTIXMIGUSA-N
• XLogP: 0.12
• TPSA: 216.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	565.60
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-9-(propylsulfonylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-9-(propylsulfonylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54732649) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-9-(propylsulfonylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-9-(propylsulfonylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-9-(propylsulfonylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCCS(=O)(=O)Nc1cc(OC)c2c(c1O)C(O)=C1C(=O)[C@]3(O)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)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-9-(propylsulfonylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is LZHCCJLXBUSHDE-LTIXMIGUSA-N. The full InChI is InChI=1S/C25H31N3O10S/c1-5-6-39(36,37)27-13-9-14(38-4)11-7-10-8-12-18(28(2)3)21(31)17(24(26)34)23(33)25(12,35)22(32)15(10)20(30)16(11)19(13)29/h9-10,12,18,27,29-30,33,35H,5-8H2,1-4H3,(H2,26,34)/t10-,12-,18-,25-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-9-(propylsulfonylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-9-(propylsulfonylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 565.60 g/mol, XLogP of 0.12, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-9-(propylsulfonylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54732649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).