(4-methylphenyl) N-[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate

C31H34N4O9 — CID 91371608

About (4-methylphenyl) N-[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate

(4-methylphenyl) N-[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate (PubChem CID 91371608) has the molecular formula C31H34N4O9 and a molecular weight of 606.63 g/mol. Its IUPAC name is (4-methylphenyl) N-[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate.

Molecular Properties

• Compound Name: (4-methylphenyl) N-[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate
• PubChem CID: 91371608
• Molecular Formula: C31H34N4O9
• Molecular Weight: 606.63 g/mol
• Exact Mass: 606.23
• IUPAC Name: (4-methylphenyl) N-[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate
• SMILES: Cc1ccc(OC(=O)Nc2cc(N(C)C)c3c(c2O)C(=O)C2C(=O)[C@]4(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4C[C@@H]2C3)cc1
• InChI: InChI=1S/C31H34N4O9/c1-13-6-8-15(9-7-13)44-30(42)33-18-12-19(34(2)3)16-10-14-11-17-23(35(4)5)26(38)22(29(32)41)28(40)31(17,43)27(39)20(14)25(37)21(16)24(18)36/h6-9,12,14,17,20,22-23,36,43H,10-11H2,1-5H3,(H2,32,41)(H,33,42)/t14-,17-,20?,22?,23-,31-/m0/s1
• InChIKey: VOFRWLUXFUMKFS-OTXOADLPSA-N
• XLogP: 0.85
• TPSA: 196.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.63
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	4
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 (4-methylphenyl) N-[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate?

The IUPAC name of (4-methylphenyl) N-[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate (CID 91371608) is (4-methylphenyl) N-[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate.

What is the SMILES notation for (4-methylphenyl) N-[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate?

The canonical SMILES for (4-methylphenyl) N-[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate is Cc1ccc(OC(=O)Nc2cc(N(C)C)c3c(c2O)C(=O)C2C(=O)[C@]4(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4C[C@@H]2C3)cc1.

What is the InChIKey of (4-methylphenyl) N-[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate?

The InChIKey is VOFRWLUXFUMKFS-OTXOADLPSA-N. The full InChI is InChI=1S/C31H34N4O9/c1-13-6-8-15(9-7-13)44-30(42)33-18-12-19(34(2)3)16-10-14-11-17-23(35(4)5)26(38)22(29(32)41)28(40)31(17,43)27(39)20(14)25(37)21(16)24(18)36/h6-9,12,14,17,20,22-23,36,43H,10-11H2,1-5H3,(H2,32,41)(H,33,42)/t14-,17-,20?,22?,23-,31-/m0/s1.

What are the key properties of (4-methylphenyl) N-[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate?

(4-methylphenyl) N-[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate has a molecular weight of 606.63 g/mol, XLogP of 0.85, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methylphenyl) N-[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate is sourced from PubChem (CID 91371608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).