methyl 1-[[4-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]methyl]piperidine-4-carboxylate

C33H34N2O9 — CID 91534212

About methyl 1-[[4-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]methyl]piperidine-4-carboxylate

methyl 1-[[4-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]methyl]piperidine-4-carboxylate (PubChem CID 91534212) has the molecular formula C33H34N2O9 and a molecular weight of 602.64 g/mol. Its IUPAC name is methyl 1-[[4-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]methyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[[4-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]methyl]piperidine-4-carboxylate
• PubChem CID: 91534212
• Molecular Formula: C33H34N2O9
• Molecular Weight: 602.64 g/mol
• Exact Mass: 602.23
• IUPAC Name: methyl 1-[[4-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]methyl]piperidine-4-carboxylate
• SMILES: COC(=O)C1CCN(Cc2ccc(-c3ccc(O)c4c3C[C@H]3C[C@H]5CC(=O)C(C(N)=O)C(=O)[C@@]5(O)C(=O)C3C4=O)cc2)CC1
• InChI: InChI=1S/C33H34N2O9/c1-44-32(42)18-8-10-35(11-9-18)15-16-2-4-17(5-3-16)21-6-7-23(36)26-22(21)13-19-12-20-14-24(37)27(31(34)41)30(40)33(20,43)29(39)25(19)28(26)38/h2-7,18-20,25,27,36,43H,8-15H2,1H3,(H2,34,41)/t19-,20+,25?,27?,33+/m1/s1
• InChIKey: ANPTUMIJQDLUSZ-AYTBTHQZSA-N
• XLogP: 1.38
• TPSA: 181.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.64
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]methyl]piperidine-4-carboxylate?

The IUPAC name of methyl 1-[[4-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]methyl]piperidine-4-carboxylate (CID 91534212) is methyl 1-[[4-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]methyl]piperidine-4-carboxylate.

What is the SMILES notation for methyl 1-[[4-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]methyl]piperidine-4-carboxylate?

The canonical SMILES for methyl 1-[[4-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]methyl]piperidine-4-carboxylate is COC(=O)C1CCN(Cc2ccc(-c3ccc(O)c4c3C[C@H]3C[C@H]5CC(=O)C(C(N)=O)C(=O)[C@@]5(O)C(=O)C3C4=O)cc2)CC1.

What is the InChIKey of methyl 1-[[4-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]methyl]piperidine-4-carboxylate?

The InChIKey is ANPTUMIJQDLUSZ-AYTBTHQZSA-N. The full InChI is InChI=1S/C33H34N2O9/c1-44-32(42)18-8-10-35(11-9-18)15-16-2-4-17(5-3-16)21-6-7-23(36)26-22(21)13-19-12-20-14-24(37)27(31(34)41)30(40)33(20,43)29(39)25(19)28(26)38/h2-7,18-20,25,27,36,43H,8-15H2,1H3,(H2,34,41)/t19-,20+,25?,27?,33+/m1/s1.

What are the key properties of methyl 1-[[4-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]methyl]piperidine-4-carboxylate?

methyl 1-[[4-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]methyl]piperidine-4-carboxylate has a molecular weight of 602.64 g/mol, XLogP of 1.38, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[[4-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 91534212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).