(4R,4aS,5R,5aS,12aR)-9-(benzamidomethyl)-4-(dimethylamino)-3,5,10,12a-tetrahydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

C29H31N3O9 — CID 91270131

About (4R,4aS,5R,5aS,12aR)-9-(benzamidomethyl)-4-(dimethylamino)-3,5,10,12a-tetrahydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

(4R,4aS,5R,5aS,12aR)-9-(benzamidomethyl)-4-(dimethylamino)-3,5,10,12a-tetrahydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (PubChem CID 91270131) has the molecular formula C29H31N3O9 and a molecular weight of 565.58 g/mol. Its IUPAC name is (4R,4aS,5R,5aS,12aR)-9-(benzamidomethyl)-4-(dimethylamino)-3,5,10,12a-tetrahydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aS,5R,5aS,12aR)-9-(benzamidomethyl)-4-(dimethylamino)-3,5,10,12a-tetrahydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
• PubChem CID: 91270131
• Molecular Formula: C29H31N3O9
• Molecular Weight: 565.58 g/mol
• Exact Mass: 565.21
• IUPAC Name: (4R,4aS,5R,5aS,12aR)-9-(benzamidomethyl)-4-(dimethylamino)-3,5,10,12a-tetrahydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
• SMILES: CN(C)[C@H]1C(O)C(C(N)=O)C(=O)[C@]2(O)C(=O)C3C(=O)c4c(ccc(CNC(=O)c5ccccc5)c4O)C[C@@H]3[C@@H](O)[C@H]12
• InChI: InChI=1S/C29H31N3O9/c1-32(2)20-19-22(34)15-10-13-8-9-14(11-31-28(40)12-6-4-3-5-7-12)21(33)16(13)23(35)17(15)25(37)29(19,41)26(38)18(24(20)36)27(30)39/h3-9,15,17-20,22,24,33-34,36,41H,10-11H2,1-2H3,(H2,30,39)(H,31,40)/t15-,17?,18?,19-,20+,22+,24?,29+/m0/s1
• InChIKey: CHAXRZOWTPYYBL-WGTRLWGKSA-N
• XLogP: -1.44
• TPSA: 207.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.58
LogP ≤ 5	-1.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,5R,5aS,12aR)-9-(benzamidomethyl)-4-(dimethylamino)-3,5,10,12a-tetrahydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

The IUPAC name of (4R,4aS,5R,5aS,12aR)-9-(benzamidomethyl)-4-(dimethylamino)-3,5,10,12a-tetrahydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (CID 91270131) is (4R,4aS,5R,5aS,12aR)-9-(benzamidomethyl)-4-(dimethylamino)-3,5,10,12a-tetrahydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.

What is the SMILES notation for (4R,4aS,5R,5aS,12aR)-9-(benzamidomethyl)-4-(dimethylamino)-3,5,10,12a-tetrahydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

The canonical SMILES for (4R,4aS,5R,5aS,12aR)-9-(benzamidomethyl)-4-(dimethylamino)-3,5,10,12a-tetrahydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is CN(C)[C@H]1C(O)C(C(N)=O)C(=O)[C@]2(O)C(=O)C3C(=O)c4c(ccc(CNC(=O)c5ccccc5)c4O)C[C@@H]3[C@@H](O)[C@H]12.

What is the InChIKey of (4R,4aS,5R,5aS,12aR)-9-(benzamidomethyl)-4-(dimethylamino)-3,5,10,12a-tetrahydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

The InChIKey is CHAXRZOWTPYYBL-WGTRLWGKSA-N. The full InChI is InChI=1S/C29H31N3O9/c1-32(2)20-19-22(34)15-10-13-8-9-14(11-31-28(40)12-6-4-3-5-7-12)21(33)16(13)23(35)17(15)25(37)29(19,41)26(38)18(24(20)36)27(30)39/h3-9,15,17-20,22,24,33-34,36,41H,10-11H2,1-2H3,(H2,30,39)(H,31,40)/t15-,17?,18?,19-,20+,22+,24?,29+/m0/s1.

What are the key properties of (4R,4aS,5R,5aS,12aR)-9-(benzamidomethyl)-4-(dimethylamino)-3,5,10,12a-tetrahydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

(4R,4aS,5R,5aS,12aR)-9-(benzamidomethyl)-4-(dimethylamino)-3,5,10,12a-tetrahydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide has a molecular weight of 565.58 g/mol, XLogP of -1.44, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,5R,5aS,12aR)-9-(benzamidomethyl)-4-(dimethylamino)-3,5,10,12a-tetrahydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is sourced from PubChem (CID 91270131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).