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

C31H41N3O8 — CID 158846884

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

(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-(4,4-dimethylpentanoylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 158846884) has the molecular formula C31H41N3O8 and a molecular weight of 583.68 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-(4,4-dimethylpentanoylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-(4,4-dimethylpentanoylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 158846884
• Molecular Formula: C31H41N3O8
• Molecular Weight: 583.68 g/mol
• Exact Mass: 583.29
• IUPAC Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-(4,4-dimethylpentanoylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CC(C)c1cc(NC(=O)CCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C31H41N3O8/c1-13(2)15-12-18(33-19(35)8-9-30(3,4)5)24(36)21-16(15)10-14-11-17-23(34(6)7)26(38)22(29(32)41)28(40)31(17,42)27(39)20(14)25(21)37/h12-14,17,23,36-37,40,42H,8-11H2,1-7H3,(H2,32,41)(H,33,35)/t14-,17-,23-,31-/m0/s1
• InChIKey: HQOSNLNHUURNCN-JAUYKFLISA-N
• XLogP: 2.85
• TPSA: 190.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.68
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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)-9-(4,4-dimethylpentanoylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-(4,4-dimethylpentanoylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 158846884) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-(4,4-dimethylpentanoylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-(4,4-dimethylpentanoylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC(C)c1cc(NC(=O)CCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.

What is the InChIKey of (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-(4,4-dimethylpentanoylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is HQOSNLNHUURNCN-JAUYKFLISA-N. The full InChI is InChI=1S/C31H41N3O8/c1-13(2)15-12-18(33-19(35)8-9-30(3,4)5)24(36)21-16(15)10-14-11-17-23(34(6)7)26(38)22(29(32)41)28(40)31(17,42)27(39)20(14)25(21)37/h12-14,17,23,36-37,40,42H,8-11H2,1-7H3,(H2,32,41)(H,33,35)/t14-,17-,23-,31-/m0/s1.

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

(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-(4,4-dimethylpentanoylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 583.68 g/mol, XLogP of 2.85, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-(4,4-dimethylpentanoylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 158846884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).