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

C24H29N3O7 — CID 54741670

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

(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(propan-2-ylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54741670) has the molecular formula C24H29N3O7 and a molecular weight of 471.51 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(propan-2-ylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(propan-2-ylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54741670
• Molecular Formula: C24H29N3O7
• Molecular Weight: 471.51 g/mol
• Exact Mass: 471.20
• IUPAC Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(propan-2-ylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CC(C)Nc1ccc2c(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/C24H29N3O7/c1-9(2)26-13-6-5-10-7-11-8-12-17(27(3)4)20(30)16(23(25)33)22(32)24(12,34)21(31)15(11)19(29)14(10)18(13)28/h5-6,9,11-12,17,26,28-29,32,34H,7-8H2,1-4H3,(H2,25,33)/t11-,12-,17-,24-/m0/s1
• InChIKey: JMSCVHCLYMWFHJ-CFAMNNJRSA-N
• XLogP: 0.78
• TPSA: 173.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.51
LogP ≤ 5	0.78
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)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(propan-2-ylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(propan-2-ylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54741670) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(propan-2-ylamino)-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-3,12-dioxo-9-(propan-2-ylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(propan-2-ylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC(C)Nc1ccc2c(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-3,12-dioxo-9-(propan-2-ylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is JMSCVHCLYMWFHJ-CFAMNNJRSA-N. The full InChI is InChI=1S/C24H29N3O7/c1-9(2)26-13-6-5-10-7-11-8-12-17(27(3)4)20(30)16(23(25)33)22(32)24(12,34)21(31)15(11)19(29)14(10)18(13)28/h5-6,9,11-12,17,26,28-29,32,34H,7-8H2,1-4H3,(H2,25,33)/t11-,12-,17-,24-/m0/s1.

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

(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(propan-2-ylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 471.51 g/mol, XLogP of 0.78, 4 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)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(propan-2-ylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54741670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).