(4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-4-[(1-methyltriazol-4-yl)methylamino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C23H23N5O7 — CID 177229604

About (4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-4-[(1-methyltriazol-4-yl)methylamino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-4-[(1-methyltriazol-4-yl)methylamino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 177229604) has the molecular formula C23H23N5O7 and a molecular weight of 481.47 g/mol. Its IUPAC name is (4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-4-[(1-methyltriazol-4-yl)methylamino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-4-[(1-methyltriazol-4-yl)methylamino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 177229604
• Molecular Formula: C23H23N5O7
• Molecular Weight: 481.47 g/mol
• Exact Mass: 481.16
• IUPAC Name: (4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-4-[(1-methyltriazol-4-yl)methylamino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: Cn1cc(CN[C@H]2C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C4=C(O)c5c(O)cccc5C[C@H]4C[C@@H]23)nn1
• InChI: InChI=1S/C23H23N5O7/c1-28-8-11(26-27-28)7-25-17-12-6-10-5-9-3-2-4-13(29)14(9)18(30)15(10)20(32)23(12,35)21(33)16(19(17)31)22(24)34/h2-4,8,10,12,17,25,29-30,33,35H,5-7H2,1H3,(H2,24,34)/t10-,12-,17+,23-/m0/s1
• InChIKey: HZMYLSINQBPADE-MKMHVANWSA-N
• XLogP: -0.68
• TPSA: 200.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	481.47
LogP ≤ 5	-0.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-4-[(1-methyltriazol-4-yl)methylamino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-4-[(1-methyltriazol-4-yl)methylamino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 177229604) is (4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-4-[(1-methyltriazol-4-yl)methylamino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-4-[(1-methyltriazol-4-yl)methylamino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-4-[(1-methyltriazol-4-yl)methylamino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is Cn1cc(CN[C@H]2C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C4=C(O)c5c(O)cccc5C[C@H]4C[C@@H]23)nn1.

What is the InChIKey of (4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-4-[(1-methyltriazol-4-yl)methylamino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is HZMYLSINQBPADE-MKMHVANWSA-N. The full InChI is InChI=1S/C23H23N5O7/c1-28-8-11(26-27-28)7-25-17-12-6-10-5-9-3-2-4-13(29)14(9)18(30)15(10)20(32)23(12,35)21(33)16(19(17)31)22(24)34/h2-4,8,10,12,17,25,29-30,33,35H,5-7H2,1H3,(H2,24,34)/t10-,12-,17+,23-/m0/s1.

What are the key properties of (4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-4-[(1-methyltriazol-4-yl)methylamino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-4-[(1-methyltriazol-4-yl)methylamino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 481.47 g/mol, XLogP of -0.68, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-4-[(1-methyltriazol-4-yl)methylamino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 177229604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).