(2R,4S,4aS,5aR,12aS)-9-[(4-acetylphenyl)methylamino]-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

C32H38N4O8 — CID 91571522

About (2R,4S,4aS,5aR,12aS)-9-[(4-acetylphenyl)methylamino]-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

(2R,4S,4aS,5aR,12aS)-9-[(4-acetylphenyl)methylamino]-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (PubChem CID 91571522) has the molecular formula C32H38N4O8 and a molecular weight of 606.68 g/mol. Its IUPAC name is (2R,4S,4aS,5aR,12aS)-9-[(4-acetylphenyl)methylamino]-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4S,4aS,5aR,12aS)-9-[(4-acetylphenyl)methylamino]-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
• PubChem CID: 91571522
• Molecular Formula: C32H38N4O8
• Molecular Weight: 606.68 g/mol
• Exact Mass: 606.27
• IUPAC Name: (2R,4S,4aS,5aR,12aS)-9-[(4-acetylphenyl)methylamino]-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
• SMILES: CC(=O)c1ccc(CNc2cc(N(C)C)c3c(c2O)C(=O)C2C(=O)[C@]4(O)C(=O)[C@H](C(N)=O)C(O)[C@@H](N(C)C)[C@@H]4C[C@@H]2C3)cc1
• InChI: InChI=1S/C32H38N4O8/c1-14(37)16-8-6-15(7-9-16)13-34-20-12-21(35(2)3)18-10-17-11-19-25(36(4)5)28(40)24(31(33)43)30(42)32(19,44)29(41)22(17)27(39)23(18)26(20)38/h6-9,12,17,19,22,24-25,28,34,38,40,44H,10-11,13H2,1-5H3,(H2,33,43)/t17-,19-,22?,24+,25-,28?,32-/m0/s1
• InChIKey: IEMIVSGKGUERNW-YXURNTBSSA-N
• XLogP: 0.54
• TPSA: 190.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.68
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4S,4aS,5aR,12aS)-9-[(4-acetylphenyl)methylamino]-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

The IUPAC name of (2R,4S,4aS,5aR,12aS)-9-[(4-acetylphenyl)methylamino]-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (CID 91571522) is (2R,4S,4aS,5aR,12aS)-9-[(4-acetylphenyl)methylamino]-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.

What is the SMILES notation for (2R,4S,4aS,5aR,12aS)-9-[(4-acetylphenyl)methylamino]-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

The canonical SMILES for (2R,4S,4aS,5aR,12aS)-9-[(4-acetylphenyl)methylamino]-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is CC(=O)c1ccc(CNc2cc(N(C)C)c3c(c2O)C(=O)C2C(=O)[C@]4(O)C(=O)[C@H](C(N)=O)C(O)[C@@H](N(C)C)[C@@H]4C[C@@H]2C3)cc1.

What is the InChIKey of (2R,4S,4aS,5aR,12aS)-9-[(4-acetylphenyl)methylamino]-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

The InChIKey is IEMIVSGKGUERNW-YXURNTBSSA-N. The full InChI is InChI=1S/C32H38N4O8/c1-14(37)16-8-6-15(7-9-16)13-34-20-12-21(35(2)3)18-10-17-11-19-25(36(4)5)28(40)24(31(33)43)30(42)32(19,44)29(41)22(17)27(39)23(18)26(20)38/h6-9,12,17,19,22,24-25,28,34,38,40,44H,10-11,13H2,1-5H3,(H2,33,43)/t17-,19-,22?,24+,25-,28?,32-/m0/s1.

What are the key properties of (2R,4S,4aS,5aR,12aS)-9-[(4-acetylphenyl)methylamino]-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

(2R,4S,4aS,5aR,12aS)-9-[(4-acetylphenyl)methylamino]-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide has a molecular weight of 606.68 g/mol, XLogP of 0.54, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,4aS,5aR,12aS)-9-[(4-acetylphenyl)methylamino]-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is sourced from PubChem (CID 91571522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).