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

C30H37N3O9 — CID 58461497

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

but-3-enyl 3-[(5aR,6aS,10aR)-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 58461497) has the molecular formula C30H37N3O9 and a molecular weight of 583.64 g/mol. Its IUPAC name is but-3-enyl 3-[(5aR,6aS,10aR)-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: but-3-enyl 3-[(5aR,6aS,10aR)-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: 58461497
• Molecular Formula: C30H37N3O9
• Molecular Weight: 583.64 g/mol
• Exact Mass: 583.25
• IUPAC Name: but-3-enyl 3-[(5aR,6aS,10aR)-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: C=CCCOC(=O)CCc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)[C@@H]3C[C@@H]1C2
• InChI: InChI=1S/C30H37N3O9/c1-6-7-10-42-19(34)9-8-14-13-18(32(2)3)16-11-15-12-17-23(33(4)5)26(37)22(29(31)40)28(39)30(17,41)27(38)20(15)25(36)21(16)24(14)35/h6,13,15,17,23,35-36,39,41H,1,7-12H2,2-5H3,(H2,31,40)/t15-,17-,23?,30-/m0/s1
• InChIKey: LKHWMOLNDFDGLA-VYKVAFRJSA-N
• XLogP: 1.08
• TPSA: 190.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.64
LogP ≤ 5	1.08
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of but-3-enyl 3-[(5aR,6aS,10aR)-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 but-3-enyl 3-[(5aR,6aS,10aR)-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 58461497) is but-3-enyl 3-[(5aR,6aS,10aR)-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 but-3-enyl 3-[(5aR,6aS,10aR)-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 but-3-enyl 3-[(5aR,6aS,10aR)-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 C=CCCOC(=O)CCc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)[C@@H]3C[C@@H]1C2.

What is the InChIKey of but-3-enyl 3-[(5aR,6aS,10aR)-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 LKHWMOLNDFDGLA-VYKVAFRJSA-N. The full InChI is InChI=1S/C30H37N3O9/c1-6-7-10-42-19(34)9-8-14-13-18(32(2)3)16-11-15-12-17-23(33(4)5)26(37)22(29(31)40)28(39)30(17,41)27(38)20(15)25(36)21(16)24(14)35/h6,13,15,17,23,35-36,39,41H,1,7-12H2,2-5H3,(H2,31,40)/t15-,17-,23?,30-/m0/s1.

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

but-3-enyl 3-[(5aR,6aS,10aR)-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 583.64 g/mol, XLogP of 1.08, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for but-3-enyl 3-[(5aR,6aS,10aR)-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 58461497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).