hexyl 3-[(5aS,6aR,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate

C32H43N3O9 — CID 58461215

About hexyl 3-[(5aS,6aR,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate

hexyl 3-[(5aS,6aR,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate (PubChem CID 58461215) has the molecular formula C32H43N3O9 and a molecular weight of 613.71 g/mol. Its IUPAC name is hexyl 3-[(5aS,6aR,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate.

Molecular Properties

• Compound Name: hexyl 3-[(5aS,6aR,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate
• PubChem CID: 58461215
• Molecular Formula: C32H43N3O9
• Molecular Weight: 613.71 g/mol
• Exact Mass: 613.30
• IUPAC Name: hexyl 3-[(5aS,6aR,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate
• SMILES: CCCCCCOC(=O)CCc1cc(N(C)C)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/C32H43N3O9/c1-6-7-8-9-12-44-21(36)11-10-16-15-20(34(2)3)18-13-17-14-19-25(35(4)5)28(39)24(31(33)42)30(41)32(19,43)29(40)22(17)27(38)23(18)26(16)37/h15,17,19,25,37-38,41,43H,6-14H2,1-5H3,(H2,33,42)/t17-,19-,25-,32-/m1/s1
• InChIKey: DLJAUGXRNAWFFW-NOMXJAAZSA-N
• XLogP: 2.09
• TPSA: 190.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.71
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of hexyl 3-[(5aS,6aR,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate?

The IUPAC name of hexyl 3-[(5aS,6aR,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate (CID 58461215) is hexyl 3-[(5aS,6aR,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate.

What is the SMILES notation for hexyl 3-[(5aS,6aR,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate?

The canonical SMILES for hexyl 3-[(5aS,6aR,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate is CCCCCCOC(=O)CCc1cc(N(C)C)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 hexyl 3-[(5aS,6aR,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate?

The InChIKey is DLJAUGXRNAWFFW-NOMXJAAZSA-N. The full InChI is InChI=1S/C32H43N3O9/c1-6-7-8-9-12-44-21(36)11-10-16-15-20(34(2)3)18-13-17-14-19-25(35(4)5)28(39)24(31(33)42)30(41)32(19,43)29(40)22(17)27(38)23(18)26(16)37/h15,17,19,25,37-38,41,43H,6-14H2,1-5H3,(H2,33,42)/t17-,19-,25-,32-/m1/s1.

What are the key properties of hexyl 3-[(5aS,6aR,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate?

hexyl 3-[(5aS,6aR,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate has a molecular weight of 613.71 g/mol, XLogP of 2.09, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for hexyl 3-[(5aS,6aR,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate is sourced from PubChem (CID 58461215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).