methyl 1-[2-[4-[(6aS,10S,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-10-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]anilino]-2-oxoethyl]piperidine-4-carboxylate

C37H41N3O10 — CID 90991640

About methyl 1-[2-[4-[(6aS,10S,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-10-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]anilino]-2-oxoethyl]piperidine-4-carboxylate

methyl 1-[2-[4-[(6aS,10S,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-10-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]anilino]-2-oxoethyl]piperidine-4-carboxylate (PubChem CID 90991640) has the molecular formula C37H41N3O10 and a molecular weight of 687.75 g/mol. Its IUPAC name is methyl 1-[2-[4-[(6aS,10S,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-10-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]anilino]-2-oxoethyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[2-[4-[(6aS,10S,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-10-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]anilino]-2-oxoethyl]piperidine-4-carboxylate
• PubChem CID: 90991640
• Molecular Formula: C37H41N3O10
• Molecular Weight: 687.75 g/mol
• Exact Mass: 687.28
• IUPAC Name: methyl 1-[2-[4-[(6aS,10S,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-10-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]anilino]-2-oxoethyl]piperidine-4-carboxylate
• SMILES: COC(=O)C1CCN(CC(=O)Nc2ccc(-c3ccc(O)c4c3C[C@H]3C[C@H]5[C@H](C(C)C)C(=O)C(C(N)=O)C(=O)[C@@]5(O)C(=O)C3C4=O)cc2)CC1
• InChI: InChI=1S/C37H41N3O10/c1-17(2)27-24-15-20-14-23-22(18-4-6-21(7-5-18)39-26(42)16-40-12-10-19(11-13-40)36(48)50-3)8-9-25(41)29(23)32(44)28(20)33(45)37(24,49)34(46)30(31(27)43)35(38)47/h4-9,17,19-20,24,27-28,30,41,49H,10-16H2,1-3H3,(H2,38,47)(H,39,42)/t20-,24-,27-,28?,30?,37-/m0/s1
• InChIKey: ITNVOCXIQUKRFI-YLFYNWKDSA-N
• XLogP: 1.70
• TPSA: 210.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.75
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[4-[(6aS,10S,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-10-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]anilino]-2-oxoethyl]piperidine-4-carboxylate?

The IUPAC name of methyl 1-[2-[4-[(6aS,10S,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-10-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]anilino]-2-oxoethyl]piperidine-4-carboxylate (CID 90991640) is methyl 1-[2-[4-[(6aS,10S,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-10-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]anilino]-2-oxoethyl]piperidine-4-carboxylate.

What is the SMILES notation for methyl 1-[2-[4-[(6aS,10S,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-10-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]anilino]-2-oxoethyl]piperidine-4-carboxylate?

The canonical SMILES for methyl 1-[2-[4-[(6aS,10S,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-10-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]anilino]-2-oxoethyl]piperidine-4-carboxylate is COC(=O)C1CCN(CC(=O)Nc2ccc(-c3ccc(O)c4c3C[C@H]3C[C@H]5[C@H](C(C)C)C(=O)C(C(N)=O)C(=O)[C@@]5(O)C(=O)C3C4=O)cc2)CC1.

What is the InChIKey of methyl 1-[2-[4-[(6aS,10S,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-10-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]anilino]-2-oxoethyl]piperidine-4-carboxylate?

The InChIKey is ITNVOCXIQUKRFI-YLFYNWKDSA-N. The full InChI is InChI=1S/C37H41N3O10/c1-17(2)27-24-15-20-14-23-22(18-4-6-21(7-5-18)39-26(42)16-40-12-10-19(11-13-40)36(48)50-3)8-9-25(41)29(23)32(44)28(20)33(45)37(24,49)34(46)30(31(27)43)35(38)47/h4-9,17,19-20,24,27-28,30,41,49H,10-16H2,1-3H3,(H2,38,47)(H,39,42)/t20-,24-,27-,28?,30?,37-/m0/s1.

What are the key properties of methyl 1-[2-[4-[(6aS,10S,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-10-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]anilino]-2-oxoethyl]piperidine-4-carboxylate?

methyl 1-[2-[4-[(6aS,10S,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-10-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]anilino]-2-oxoethyl]piperidine-4-carboxylate has a molecular weight of 687.75 g/mol, XLogP of 1.70, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[2-[4-[(6aS,10S,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-10-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]anilino]-2-oxoethyl]piperidine-4-carboxylate is sourced from PubChem (CID 90991640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).