(4S,4aS,5aS,6S,12aR)-1,6,10,11,12a-pentahydroxy-6-methyl-4-[methyl(nitroso)amino]-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

C21H21N3O9 — CID 171379108

About (4S,4aS,5aS,6S,12aR)-1,6,10,11,12a-pentahydroxy-6-methyl-4-[methyl(nitroso)amino]-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

(4S,4aS,5aS,6S,12aR)-1,6,10,11,12a-pentahydroxy-6-methyl-4-[methyl(nitroso)amino]-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide (PubChem CID 171379108) has the molecular formula C21H21N3O9 and a molecular weight of 459.41 g/mol. Its IUPAC name is (4S,4aS,5aS,6S,12aR)-1,6,10,11,12a-pentahydroxy-6-methyl-4-[methyl(nitroso)amino]-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aS,6S,12aR)-1,6,10,11,12a-pentahydroxy-6-methyl-4-[methyl(nitroso)amino]-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
• PubChem CID: 171379108
• Molecular Formula: C21H21N3O9
• Molecular Weight: 459.41 g/mol
• Exact Mass: 459.13
• IUPAC Name: (4S,4aS,5aS,6S,12aR)-1,6,10,11,12a-pentahydroxy-6-methyl-4-[methyl(nitroso)amino]-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
• SMILES: CN(N=O)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
• InChI: InChI=1S/C21H21N3O9/c1-20(31)7-4-3-5-10(25)11(7)15(26)12-8(20)6-9-14(24(2)23-33)16(27)13(19(22)30)18(29)21(9,32)17(12)28/h3-5,8-9,14,25-26,29,31-32H,6H2,1-2H3,(H2,22,30)/t8-,9-,14-,20+,21-/m0/s1
• InChIKey: MHPUYFJQKTYTNO-SEWKDGPHSA-N
• XLogP: -0.32
• TPSA: 211.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.41
LogP ≤ 5	-0.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aS,6S,12aR)-1,6,10,11,12a-pentahydroxy-6-methyl-4-[methyl(nitroso)amino]-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aS,6S,12aR)-1,6,10,11,12a-pentahydroxy-6-methyl-4-[methyl(nitroso)amino]-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide (CID 171379108) is (4S,4aS,5aS,6S,12aR)-1,6,10,11,12a-pentahydroxy-6-methyl-4-[methyl(nitroso)amino]-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aS,6S,12aR)-1,6,10,11,12a-pentahydroxy-6-methyl-4-[methyl(nitroso)amino]-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aS,6S,12aR)-1,6,10,11,12a-pentahydroxy-6-methyl-4-[methyl(nitroso)amino]-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide is CN(N=O)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12.

What is the InChIKey of (4S,4aS,5aS,6S,12aR)-1,6,10,11,12a-pentahydroxy-6-methyl-4-[methyl(nitroso)amino]-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?

The InChIKey is MHPUYFJQKTYTNO-SEWKDGPHSA-N. The full InChI is InChI=1S/C21H21N3O9/c1-20(31)7-4-3-5-10(25)11(7)15(26)12-8(20)6-9-14(24(2)23-33)16(27)13(19(22)30)18(29)21(9,32)17(12)28/h3-5,8-9,14,25-26,29,31-32H,6H2,1-2H3,(H2,22,30)/t8-,9-,14-,20+,21-/m0/s1.

What are the key properties of (4S,4aS,5aS,6S,12aR)-1,6,10,11,12a-pentahydroxy-6-methyl-4-[methyl(nitroso)amino]-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?

(4S,4aS,5aS,6S,12aR)-1,6,10,11,12a-pentahydroxy-6-methyl-4-[methyl(nitroso)amino]-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide has a molecular weight of 459.41 g/mol, XLogP of -0.32, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aS,6S,12aR)-1,6,10,11,12a-pentahydroxy-6-methyl-4-[methyl(nitroso)amino]-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 171379108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).