(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-3,11,12a-trihydroxy-10-(1,3-oxazol-2-yl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

C26H30N4O7 — CID 166899368

About (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-3,11,12a-trihydroxy-10-(1,3-oxazol-2-yl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-3,11,12a-trihydroxy-10-(1,3-oxazol-2-yl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 166899368) has the molecular formula C26H30N4O7 and a molecular weight of 510.55 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-3,11,12a-trihydroxy-10-(1,3-oxazol-2-yl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-3,11,12a-trihydroxy-10-(1,3-oxazol-2-yl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
• PubChem CID: 166899368
• Molecular Formula: C26H30N4O7
• Molecular Weight: 510.55 g/mol
• Exact Mass: 510.21
• IUPAC Name: (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-3,11,12a-trihydroxy-10-(1,3-oxazol-2-yl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
• SMILES: CN(C)c1ccc(-c2ncco2)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/C26H30N4O7/c1-29(2)15-6-5-12(25-28-7-8-37-25)17-13(15)9-11-10-14-19(30(3)4)21(32)18(24(27)35)23(34)26(14,36)22(33)16(11)20(17)31/h5-8,11,14,18-19,21,31-32,36H,9-10H2,1-4H3,(H2,27,35)/t11-,14-,18?,19-,21?,26-/m0/s1
• InChIKey: JHLVQEMWITXWEX-NMSVZTEVSA-N
• XLogP: 0.14
• TPSA: 170.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.55
LogP ≤ 5	0.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-3,11,12a-trihydroxy-10-(1,3-oxazol-2-yl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-3,11,12a-trihydroxy-10-(1,3-oxazol-2-yl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (CID 166899368) is (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-3,11,12a-trihydroxy-10-(1,3-oxazol-2-yl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-3,11,12a-trihydroxy-10-(1,3-oxazol-2-yl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-3,11,12a-trihydroxy-10-(1,3-oxazol-2-yl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is CN(C)c1ccc(-c2ncco2)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)-4,7-bis(dimethylamino)-3,11,12a-trihydroxy-10-(1,3-oxazol-2-yl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

The InChIKey is JHLVQEMWITXWEX-NMSVZTEVSA-N. The full InChI is InChI=1S/C26H30N4O7/c1-29(2)15-6-5-12(25-28-7-8-37-25)17-13(15)9-11-10-14-19(30(3)4)21(32)18(24(27)35)23(34)26(14,36)22(33)16(11)20(17)31/h5-8,11,14,18-19,21,31-32,36H,9-10H2,1-4H3,(H2,27,35)/t11-,14-,18?,19-,21?,26-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-3,11,12a-trihydroxy-10-(1,3-oxazol-2-yl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-3,11,12a-trihydroxy-10-(1,3-oxazol-2-yl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 510.55 g/mol, XLogP of 0.14, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-3,11,12a-trihydroxy-10-(1,3-oxazol-2-yl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 166899368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).