N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-4-ethyl-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]pyrazine-2-carboxamide

C32H40N4O8 — CID 90724065

About N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-4-ethyl-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]pyrazine-2-carboxamide

N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-4-ethyl-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]pyrazine-2-carboxamide (PubChem CID 90724065) has the molecular formula C32H40N4O8 and a molecular weight of 608.69 g/mol. Its IUPAC name is N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-4-ethyl-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-4-ethyl-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]pyrazine-2-carboxamide
• PubChem CID: 90724065
• Molecular Formula: C32H40N4O8
• Molecular Weight: 608.69 g/mol
• Exact Mass: 608.28
• IUPAC Name: N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-4-ethyl-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]pyrazine-2-carboxamide
• SMILES: CCc1cc(CNC(=O)c2cnccn2)c(O)c2c1C[C@]1(C)C[C@]3(C)[C@@H](C(C)C)C(O)[C@@H](C(N)=O)C(=O)[C@]3(O)C(O)[C@H]1C2=O
• InChI: InChI=1S/C32H40N4O8/c1-6-15-9-16(11-36-29(43)18-12-34-7-8-35-18)23(37)19-17(15)10-30(4)13-31(5)21(14(2)3)25(39)20(28(33)42)26(40)32(31,44)27(41)22(30)24(19)38/h7-9,12,14,20-22,25,27,37,39,41,44H,6,10-11,13H2,1-5H3,(H2,33,42)(H,36,43)/t20-,21+,22-,25?,27?,30-,31-,32+/m1/s1
• InChIKey: KYBFZCHPTRHRLZ-NZQHAZPPSA-N
• XLogP: 0.86
• TPSA: 213.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.69
LogP ≤ 5	0.86
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 N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-4-ethyl-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]pyrazine-2-carboxamide?

The IUPAC name of N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-4-ethyl-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]pyrazine-2-carboxamide (CID 90724065) is N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-4-ethyl-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-4-ethyl-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]pyrazine-2-carboxamide?

The canonical SMILES for N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-4-ethyl-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]pyrazine-2-carboxamide is CCc1cc(CNC(=O)c2cnccn2)c(O)c2c1C[C@]1(C)C[C@]3(C)[C@@H](C(C)C)C(O)[C@@H](C(N)=O)C(=O)[C@]3(O)C(O)[C@H]1C2=O.

What is the InChIKey of N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-4-ethyl-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]pyrazine-2-carboxamide?

The InChIKey is KYBFZCHPTRHRLZ-NZQHAZPPSA-N. The full InChI is InChI=1S/C32H40N4O8/c1-6-15-9-16(11-36-29(43)18-12-34-7-8-35-18)23(37)19-17(15)10-30(4)13-31(5)21(14(2)3)25(39)20(28(33)42)26(40)32(31,44)27(41)22(30)24(19)38/h7-9,12,14,20-22,25,27,37,39,41,44H,6,10-11,13H2,1-5H3,(H2,33,42)(H,36,43)/t20-,21+,22-,25?,27?,30-,31-,32+/m1/s1.

What are the key properties of N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-4-ethyl-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]pyrazine-2-carboxamide?

N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-4-ethyl-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]pyrazine-2-carboxamide has a molecular weight of 608.69 g/mol, XLogP of 0.86, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-4-ethyl-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]pyrazine-2-carboxamide is sourced from PubChem (CID 90724065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).