methyl N-[(1R,4aR,11aR,12aS)-3-carbamoyl-4,4a,6,7-tetrahydroxy-2,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-1-yl]carbamate

C21H20N2O9 — CID 177229324

About methyl N-[(1R,4aR,11aR,12aS)-3-carbamoyl-4,4a,6,7-tetrahydroxy-2,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-1-yl]carbamate

methyl N-[(1R,4aR,11aR,12aS)-3-carbamoyl-4,4a,6,7-tetrahydroxy-2,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-1-yl]carbamate (PubChem CID 177229324) has the molecular formula C21H20N2O9 and a molecular weight of 444.40 g/mol. Its IUPAC name is methyl N-[(1R,4aR,11aR,12aS)-3-carbamoyl-4,4a,6,7-tetrahydroxy-2,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-1-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R,4aR,11aR,12aS)-3-carbamoyl-4,4a,6,7-tetrahydroxy-2,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-1-yl]carbamate
• PubChem CID: 177229324
• Molecular Formula: C21H20N2O9
• Molecular Weight: 444.40 g/mol
• Exact Mass: 444.12
• IUPAC Name: methyl N-[(1R,4aR,11aR,12aS)-3-carbamoyl-4,4a,6,7-tetrahydroxy-2,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-1-yl]carbamate
• SMILES: COC(=O)N[C@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4C[C@H]3C[C@@H]12
• InChI: InChI=1S/C21H20N2O9/c1-32-20(30)23-14-9-6-8-5-7-3-2-4-10(24)11(7)15(25)12(8)17(27)21(9,31)18(28)13(16(14)26)19(22)29/h2-4,8-9,14,24-25,28,31H,5-6H2,1H3,(H2,22,29)(H,23,30)/t8-,9-,14+,21-/m0/s1
• InChIKey: PRDZWESAAUKJCW-AFUIVJDRSA-N
• XLogP: -0.24
• TPSA: 196.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.40
LogP ≤ 5	-0.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R,4aR,11aR,12aS)-3-carbamoyl-4,4a,6,7-tetrahydroxy-2,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-1-yl]carbamate?

The IUPAC name of methyl N-[(1R,4aR,11aR,12aS)-3-carbamoyl-4,4a,6,7-tetrahydroxy-2,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-1-yl]carbamate (CID 177229324) is methyl N-[(1R,4aR,11aR,12aS)-3-carbamoyl-4,4a,6,7-tetrahydroxy-2,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-1-yl]carbamate.

What is the SMILES notation for methyl N-[(1R,4aR,11aR,12aS)-3-carbamoyl-4,4a,6,7-tetrahydroxy-2,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-1-yl]carbamate?

The canonical SMILES for methyl N-[(1R,4aR,11aR,12aS)-3-carbamoyl-4,4a,6,7-tetrahydroxy-2,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-1-yl]carbamate is COC(=O)N[C@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4C[C@H]3C[C@@H]12.

What is the InChIKey of methyl N-[(1R,4aR,11aR,12aS)-3-carbamoyl-4,4a,6,7-tetrahydroxy-2,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-1-yl]carbamate?

The InChIKey is PRDZWESAAUKJCW-AFUIVJDRSA-N. The full InChI is InChI=1S/C21H20N2O9/c1-32-20(30)23-14-9-6-8-5-7-3-2-4-10(24)11(7)15(25)12(8)17(27)21(9,31)18(28)13(16(14)26)19(22)29/h2-4,8-9,14,24-25,28,31H,5-6H2,1H3,(H2,22,29)(H,23,30)/t8-,9-,14+,21-/m0/s1.

What are the key properties of methyl N-[(1R,4aR,11aR,12aS)-3-carbamoyl-4,4a,6,7-tetrahydroxy-2,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-1-yl]carbamate?

methyl N-[(1R,4aR,11aR,12aS)-3-carbamoyl-4,4a,6,7-tetrahydroxy-2,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-1-yl]carbamate has a molecular weight of 444.40 g/mol, XLogP of -0.24, 2 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R,4aR,11aR,12aS)-3-carbamoyl-4,4a,6,7-tetrahydroxy-2,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-1-yl]carbamate is sourced from PubChem (CID 177229324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).