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

C30H41N3O7 — CID 158302301

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

(4aR,11aR,12aS)-3-acetyl-1,10-bis(dimethylamino)-8-[(2,2-dimethylpropylamino)methyl]-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione (PubChem CID 158302301) has the molecular formula C30H41N3O7 and a molecular weight of 555.67 g/mol. Its IUPAC name is (4aR,11aR,12aS)-3-acetyl-1,10-bis(dimethylamino)-8-[(2,2-dimethylpropylamino)methyl]-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione.

Molecular Properties

• Compound Name: (4aR,11aR,12aS)-3-acetyl-1,10-bis(dimethylamino)-8-[(2,2-dimethylpropylamino)methyl]-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
• PubChem CID: 158302301
• Molecular Formula: C30H41N3O7
• Molecular Weight: 555.67 g/mol
• Exact Mass: 555.29
• IUPAC Name: (4aR,11aR,12aS)-3-acetyl-1,10-bis(dimethylamino)-8-[(2,2-dimethylpropylamino)methyl]-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(CNCC(C)(C)C)cc(N(C)C)c4C[C@H]3C[C@H]2C(N(C)C)C1=O
• InChI: InChI=1S/C30H41N3O7/c1-14(34)20-26(37)23(33(7)8)18-10-15-9-17-19(32(5)6)11-16(12-31-13-29(2,3)4)24(35)22(17)25(36)21(15)28(39)30(18,40)27(20)38/h11,15,18,23,31,35-36,38,40H,9-10,12-13H2,1-8H3/t15-,18-,23?,30+/m0/s1
• InChIKey: YAMHHEYKQNDUOS-FCHNLDNYSA-N
• XLogP: 2.27
• TPSA: 150.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.67
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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-1,10-bis(dimethylamino)-8-[(2,2-dimethylpropylamino)methyl]-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?

The IUPAC name of (4aR,11aR,12aS)-3-acetyl-1,10-bis(dimethylamino)-8-[(2,2-dimethylpropylamino)methyl]-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione (CID 158302301) is (4aR,11aR,12aS)-3-acetyl-1,10-bis(dimethylamino)-8-[(2,2-dimethylpropylamino)methyl]-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-1,10-bis(dimethylamino)-8-[(2,2-dimethylpropylamino)methyl]-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?

The canonical SMILES for (4aR,11aR,12aS)-3-acetyl-1,10-bis(dimethylamino)-8-[(2,2-dimethylpropylamino)methyl]-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(CNCC(C)(C)C)cc(N(C)C)c4C[C@H]3C[C@H]2C(N(C)C)C1=O.

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

The InChIKey is YAMHHEYKQNDUOS-FCHNLDNYSA-N. The full InChI is InChI=1S/C30H41N3O7/c1-14(34)20-26(37)23(33(7)8)18-10-15-9-17-19(32(5)6)11-16(12-31-13-29(2,3)4)24(35)22(17)25(36)21(15)28(39)30(18,40)27(20)38/h11,15,18,23,31,35-36,38,40H,9-10,12-13H2,1-8H3/t15-,18-,23?,30+/m0/s1.

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

(4aR,11aR,12aS)-3-acetyl-1,10-bis(dimethylamino)-8-[(2,2-dimethylpropylamino)methyl]-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione has a molecular weight of 555.67 g/mol, XLogP of 2.27, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,11aR,12aS)-3-acetyl-1,10-bis(dimethylamino)-8-[(2,2-dimethylpropylamino)methyl]-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione is sourced from PubChem (CID 158302301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).