[(4aS,11aR,12aS)-3-(acetylcarbamoyl)-7-butoxy-1,10-bis(dimethylamino)-4a,6-dihydroxy-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate

C31H39N3O9 — CID 168801245

About [(4aS,11aR,12aS)-3-(acetylcarbamoyl)-7-butoxy-1,10-bis(dimethylamino)-4a,6-dihydroxy-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate

[(4aS,11aR,12aS)-3-(acetylcarbamoyl)-7-butoxy-1,10-bis(dimethylamino)-4a,6-dihydroxy-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate (PubChem CID 168801245) has the molecular formula C31H39N3O9 and a molecular weight of 597.67 g/mol. Its IUPAC name is [(4aS,11aR,12aS)-3-(acetylcarbamoyl)-7-butoxy-1,10-bis(dimethylamino)-4a,6-dihydroxy-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate.

Molecular Properties

• Compound Name: [(4aS,11aR,12aS)-3-(acetylcarbamoyl)-7-butoxy-1,10-bis(dimethylamino)-4a,6-dihydroxy-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate
• PubChem CID: 168801245
• Molecular Formula: C31H39N3O9
• Molecular Weight: 597.67 g/mol
• Exact Mass: 597.27
• IUPAC Name: [(4aS,11aR,12aS)-3-(acetylcarbamoyl)-7-butoxy-1,10-bis(dimethylamino)-4a,6-dihydroxy-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate
• SMILES: CCCCOc1ccc(N(C)C)c2c1C(O)=C1C(=O)[C@]3(O)C(=O)C(C(=O)NC(C)=O)=C(OC(C)=O)C(N(C)C)[C@@H]3C[C@@H]1C2
• InChI: InChI=1S/C31H39N3O9/c1-8-9-12-42-21-11-10-20(33(4)5)18-13-17-14-19-25(34(6)7)27(43-16(3)36)24(30(40)32-15(2)35)29(39)31(19,41)28(38)22(17)26(37)23(18)21/h10-11,17,19,25,37,41H,8-9,12-14H2,1-7H3,(H,32,35,40)/t17-,19-,25?,31-/m0/s1
• InChIKey: GAZYALJGGRJDEV-ZYOLDEBESA-N
• XLogP: 1.69
• TPSA: 162.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.67
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4aS,11aR,12aS)-3-(acetylcarbamoyl)-7-butoxy-1,10-bis(dimethylamino)-4a,6-dihydroxy-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate?

The IUPAC name of [(4aS,11aR,12aS)-3-(acetylcarbamoyl)-7-butoxy-1,10-bis(dimethylamino)-4a,6-dihydroxy-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate (CID 168801245) is [(4aS,11aR,12aS)-3-(acetylcarbamoyl)-7-butoxy-1,10-bis(dimethylamino)-4a,6-dihydroxy-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate.

What is the SMILES notation for [(4aS,11aR,12aS)-3-(acetylcarbamoyl)-7-butoxy-1,10-bis(dimethylamino)-4a,6-dihydroxy-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate?

The canonical SMILES for [(4aS,11aR,12aS)-3-(acetylcarbamoyl)-7-butoxy-1,10-bis(dimethylamino)-4a,6-dihydroxy-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate is CCCCOc1ccc(N(C)C)c2c1C(O)=C1C(=O)[C@]3(O)C(=O)C(C(=O)NC(C)=O)=C(OC(C)=O)C(N(C)C)[C@@H]3C[C@@H]1C2.

What is the InChIKey of [(4aS,11aR,12aS)-3-(acetylcarbamoyl)-7-butoxy-1,10-bis(dimethylamino)-4a,6-dihydroxy-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate?

The InChIKey is GAZYALJGGRJDEV-ZYOLDEBESA-N. The full InChI is InChI=1S/C31H39N3O9/c1-8-9-12-42-21-11-10-20(33(4)5)18-13-17-14-19-25(34(6)7)27(43-16(3)36)24(30(40)32-15(2)35)29(39)31(19,41)28(38)22(17)26(37)23(18)21/h10-11,17,19,25,37,41H,8-9,12-14H2,1-7H3,(H,32,35,40)/t17-,19-,25?,31-/m0/s1.

What are the key properties of [(4aS,11aR,12aS)-3-(acetylcarbamoyl)-7-butoxy-1,10-bis(dimethylamino)-4a,6-dihydroxy-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate?

[(4aS,11aR,12aS)-3-(acetylcarbamoyl)-7-butoxy-1,10-bis(dimethylamino)-4a,6-dihydroxy-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate has a molecular weight of 597.67 g/mol, XLogP of 1.69, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aS,11aR,12aS)-3-(acetylcarbamoyl)-7-butoxy-1,10-bis(dimethylamino)-4a,6-dihydroxy-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate is sourced from PubChem (CID 168801245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).