(4aR,11aR,12aS)-3-acetyl-8-[(cyclopentylamino)methyl]-10-(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione

C28H34N2O7 — CID 118018290

About (4aR,11aR,12aS)-3-acetyl-8-[(cyclopentylamino)methyl]-10-(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione

(4aR,11aR,12aS)-3-acetyl-8-[(cyclopentylamino)methyl]-10-(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione (PubChem CID 118018290) has the molecular formula C28H34N2O7 and a molecular weight of 510.59 g/mol. Its IUPAC name is (4aR,11aR,12aS)-3-acetyl-8-[(cyclopentylamino)methyl]-10-(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione.

Molecular Properties

• Compound Name: (4aR,11aR,12aS)-3-acetyl-8-[(cyclopentylamino)methyl]-10-(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
• PubChem CID: 118018290
• Molecular Formula: C28H34N2O7
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.24
• IUPAC Name: (4aR,11aR,12aS)-3-acetyl-8-[(cyclopentylamino)methyl]-10-(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
• SMILES: CC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(CNC5CCCC5)cc(N(C)C)c4C[C@H]3C[C@H]2CC1=O
• InChI: InChI=1S/C28H34N2O7/c1-13(31)21-20(32)11-16-8-14-9-18-19(30(2)3)10-15(12-29-17-6-4-5-7-17)24(33)23(18)25(34)22(14)27(36)28(16,37)26(21)35/h10,14,16-17,29,33-35,37H,4-9,11-12H2,1-3H3/t14-,16+,28-/m1/s1
• InChIKey: KVLPLSVKDONRFQ-FYDWXBLCSA-N
• XLogP: 2.63
• TPSA: 147.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aR,11aR,12aS)-3-acetyl-8-[(cyclopentylamino)methyl]-10-(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?

The IUPAC name of (4aR,11aR,12aS)-3-acetyl-8-[(cyclopentylamino)methyl]-10-(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione (CID 118018290) is (4aR,11aR,12aS)-3-acetyl-8-[(cyclopentylamino)methyl]-10-(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione.

What is the SMILES notation for (4aR,11aR,12aS)-3-acetyl-8-[(cyclopentylamino)methyl]-10-(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?

The canonical SMILES for (4aR,11aR,12aS)-3-acetyl-8-[(cyclopentylamino)methyl]-10-(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione is CC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(CNC5CCCC5)cc(N(C)C)c4C[C@H]3C[C@H]2CC1=O.

What is the InChIKey of (4aR,11aR,12aS)-3-acetyl-8-[(cyclopentylamino)methyl]-10-(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?

The InChIKey is KVLPLSVKDONRFQ-FYDWXBLCSA-N. The full InChI is InChI=1S/C28H34N2O7/c1-13(31)21-20(32)11-16-8-14-9-18-19(30(2)3)10-15(12-29-17-6-4-5-7-17)24(33)23(18)25(34)22(14)27(36)28(16,37)26(21)35/h10,14,16-17,29,33-35,37H,4-9,11-12H2,1-3H3/t14-,16+,28-/m1/s1.

What are the key properties of (4aR,11aR,12aS)-3-acetyl-8-[(cyclopentylamino)methyl]-10-(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?

(4aR,11aR,12aS)-3-acetyl-8-[(cyclopentylamino)methyl]-10-(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione has a molecular weight of 510.59 g/mol, XLogP of 2.63, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,11aR,12aS)-3-acetyl-8-[(cyclopentylamino)methyl]-10-(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione is sourced from PubChem (CID 118018290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).