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

C27H32N2O10 — CID 160712796

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

2-methoxyethyl 3-[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate (PubChem CID 160712796) has the molecular formula C27H32N2O10 and a molecular weight of 544.56 g/mol. Its IUPAC name is 2-methoxyethyl 3-[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate.

Molecular Properties

• Compound Name: 2-methoxyethyl 3-[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate
• PubChem CID: 160712796
• Molecular Formula: C27H32N2O10
• Molecular Weight: 544.56 g/mol
• Exact Mass: 544.21
• IUPAC Name: 2-methoxyethyl 3-[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate
• SMILES: COCCOC(=O)CCc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3C[C@@H]1C2
• InChI: InChI=1S/C27H32N2O10/c1-29(2)16-10-12(4-5-18(31)39-7-6-38-3)22(32)20-15(16)9-13-8-14-11-17(30)21(26(28)36)25(35)27(14,37)24(34)19(13)23(20)33/h10,13-14,32-33,35,37H,4-9,11H2,1-3H3,(H2,28,36)/t13-,14+,27+/m1/s1
• InChIKey: RRVXCNZEOOMELS-VXKZXEGRSA-N
• XLogP: 0.61
• TPSA: 196.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.56
LogP ≤ 5	0.61
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 2-methoxyethyl 3-[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate?

The IUPAC name of 2-methoxyethyl 3-[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate (CID 160712796) is 2-methoxyethyl 3-[(5aR,6aS,10aR)-9-carbamoyl-4-(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 2-methoxyethyl 3-[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate?

The canonical SMILES for 2-methoxyethyl 3-[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate is COCCOC(=O)CCc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3C[C@@H]1C2.

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

The InChIKey is RRVXCNZEOOMELS-VXKZXEGRSA-N. The full InChI is InChI=1S/C27H32N2O10/c1-29(2)16-10-12(4-5-18(31)39-7-6-38-3)22(32)20-15(16)9-13-8-14-11-17(30)21(26(28)36)25(35)27(14,37)24(34)19(13)23(20)33/h10,13-14,32-33,35,37H,4-9,11H2,1-3H3,(H2,28,36)/t13-,14+,27+/m1/s1.

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

2-methoxyethyl 3-[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate has a molecular weight of 544.56 g/mol, XLogP of 0.61, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 3-[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate is sourced from PubChem (CID 160712796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).