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

C31H31NO7 — CID 118015243

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

(4aS,11aR,12aS)-3-acetyl-8-(4-acetylphenyl)-10-(dimethylamino)-4,6,7-trihydroxy-4a-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione (PubChem CID 118015243) has the molecular formula C31H31NO7 and a molecular weight of 529.59 g/mol. Its IUPAC name is (4aS,11aR,12aS)-3-acetyl-8-(4-acetylphenyl)-10-(dimethylamino)-4,6,7-trihydroxy-4a-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione.

Molecular Properties

• Compound Name: (4aS,11aR,12aS)-3-acetyl-8-(4-acetylphenyl)-10-(dimethylamino)-4,6,7-trihydroxy-4a-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
• PubChem CID: 118015243
• Molecular Formula: C31H31NO7
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.21
• IUPAC Name: (4aS,11aR,12aS)-3-acetyl-8-(4-acetylphenyl)-10-(dimethylamino)-4,6,7-trihydroxy-4a-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
• SMILES: CC(=O)C1=C(O)[C@@]2(C)C(=O)C3=C(O)c4c(O)c(-c5ccc(C(C)=O)cc5)cc(N(C)C)c4C[C@H]3C[C@H]2CC1=O
• InChI: InChI=1S/C31H31NO7/c1-14(33)16-6-8-17(9-7-16)20-13-22(32(4)5)21-11-18-10-19-12-23(35)24(15(2)34)29(38)31(19,3)30(39)25(18)28(37)26(21)27(20)36/h6-9,13,18-19,36-38H,10-12H2,1-5H3/t18-,19+,31+/m1/s1
• InChIKey: LJEPFVIHXXMRQH-YEVIJXJFSA-N
• XLogP: 4.74
• TPSA: 132.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4aS,11aR,12aS)-3-acetyl-8-(4-acetylphenyl)-10-(dimethylamino)-4,6,7-trihydroxy-4a-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione (CID 118015243) is (4aS,11aR,12aS)-3-acetyl-8-(4-acetylphenyl)-10-(dimethylamino)-4,6,7-trihydroxy-4a-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione.

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

The canonical SMILES for (4aS,11aR,12aS)-3-acetyl-8-(4-acetylphenyl)-10-(dimethylamino)-4,6,7-trihydroxy-4a-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione is CC(=O)C1=C(O)[C@@]2(C)C(=O)C3=C(O)c4c(O)c(-c5ccc(C(C)=O)cc5)cc(N(C)C)c4C[C@H]3C[C@H]2CC1=O.

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

The InChIKey is LJEPFVIHXXMRQH-YEVIJXJFSA-N. The full InChI is InChI=1S/C31H31NO7/c1-14(33)16-6-8-17(9-7-16)20-13-22(32(4)5)21-11-18-10-19-12-23(35)24(15(2)34)29(38)31(19,3)30(39)25(18)28(37)26(21)27(20)36/h6-9,13,18-19,36-38H,10-12H2,1-5H3/t18-,19+,31+/m1/s1.

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

(4aS,11aR,12aS)-3-acetyl-8-(4-acetylphenyl)-10-(dimethylamino)-4,6,7-trihydroxy-4a-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione has a molecular weight of 529.59 g/mol, XLogP of 4.74, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,11aR,12aS)-3-acetyl-8-(4-acetylphenyl)-10-(dimethylamino)-4,6,7-trihydroxy-4a-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione is sourced from PubChem (CID 118015243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).