(1S,4aR,11aR,12aS)-3-acetyl-7-butoxy-1,10-bis(dimethylamino)-4,4a,6-trihydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione

C28H36N2O7 — CID 59550538

About (1S,4aR,11aR,12aS)-3-acetyl-7-butoxy-1,10-bis(dimethylamino)-4,4a,6-trihydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione

(1S,4aR,11aR,12aS)-3-acetyl-7-butoxy-1,10-bis(dimethylamino)-4,4a,6-trihydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione (PubChem CID 59550538) has the molecular formula C28H36N2O7 and a molecular weight of 512.60 g/mol. Its IUPAC name is (1S,4aR,11aR,12aS)-3-acetyl-7-butoxy-1,10-bis(dimethylamino)-4,4a,6-trihydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione.

Molecular Properties

• Compound Name: (1S,4aR,11aR,12aS)-3-acetyl-7-butoxy-1,10-bis(dimethylamino)-4,4a,6-trihydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
• PubChem CID: 59550538
• Molecular Formula: C28H36N2O7
• Molecular Weight: 512.60 g/mol
• Exact Mass: 512.25
• IUPAC Name: (1S,4aR,11aR,12aS)-3-acetyl-7-butoxy-1,10-bis(dimethylamino)-4,4a,6-trihydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
• SMILES: CCCCOc1ccc(N(C)C)c2c1C(O)=C1C(=O)[C@]3(O)C(O)=C(C(C)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2
• InChI: InChI=1S/C28H36N2O7/c1-7-8-11-37-19-10-9-18(29(3)4)16-12-15-13-17-23(30(5)6)25(33)20(14(2)31)26(34)28(17,36)27(35)21(15)24(32)22(16)19/h9-10,15,17,23,32,34,36H,7-8,11-13H2,1-6H3/t15-,17-,23-,28+/m0/s1
• InChIKey: DKEZXMLABZRLDU-DKTYAJOYSA-N
• XLogP: 2.61
• TPSA: 127.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.60
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4aR,11aR,12aS)-3-acetyl-7-butoxy-1,10-bis(dimethylamino)-4,4a,6-trihydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?

The IUPAC name of (1S,4aR,11aR,12aS)-3-acetyl-7-butoxy-1,10-bis(dimethylamino)-4,4a,6-trihydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione (CID 59550538) is (1S,4aR,11aR,12aS)-3-acetyl-7-butoxy-1,10-bis(dimethylamino)-4,4a,6-trihydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione.

What is the SMILES notation for (1S,4aR,11aR,12aS)-3-acetyl-7-butoxy-1,10-bis(dimethylamino)-4,4a,6-trihydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?

The canonical SMILES for (1S,4aR,11aR,12aS)-3-acetyl-7-butoxy-1,10-bis(dimethylamino)-4,4a,6-trihydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione is CCCCOc1ccc(N(C)C)c2c1C(O)=C1C(=O)[C@]3(O)C(O)=C(C(C)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.

What is the InChIKey of (1S,4aR,11aR,12aS)-3-acetyl-7-butoxy-1,10-bis(dimethylamino)-4,4a,6-trihydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?

The InChIKey is DKEZXMLABZRLDU-DKTYAJOYSA-N. The full InChI is InChI=1S/C28H36N2O7/c1-7-8-11-37-19-10-9-18(29(3)4)16-12-15-13-17-23(30(5)6)25(33)20(14(2)31)26(34)28(17,36)27(35)21(15)24(32)22(16)19/h9-10,15,17,23,32,34,36H,7-8,11-13H2,1-6H3/t15-,17-,23-,28+/m0/s1.

What are the key properties of (1S,4aR,11aR,12aS)-3-acetyl-7-butoxy-1,10-bis(dimethylamino)-4,4a,6-trihydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?

(1S,4aR,11aR,12aS)-3-acetyl-7-butoxy-1,10-bis(dimethylamino)-4,4a,6-trihydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione has a molecular weight of 512.60 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4aR,11aR,12aS)-3-acetyl-7-butoxy-1,10-bis(dimethylamino)-4,4a,6-trihydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione is sourced from PubChem (CID 59550538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).