(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1,2,3,6-tetrahydropyridin-4-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C24H24N2O7 — CID 177229552

About (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1,2,3,6-tetrahydropyridin-4-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1,2,3,6-tetrahydropyridin-4-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 177229552) has the molecular formula C24H24N2O7 and a molecular weight of 452.46 g/mol. Its IUPAC name is (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1,2,3,6-tetrahydropyridin-4-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1,2,3,6-tetrahydropyridin-4-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 177229552
• Molecular Formula: C24H24N2O7
• Molecular Weight: 452.46 g/mol
• Exact Mass: 452.16
• IUPAC Name: (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1,2,3,6-tetrahydropyridin-4-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(C5=CCNCC5)c4C[C@H]3C[C@H]2CC1=O
• InChI: InChI=1S/C24H24N2O7/c25-23(32)19-16(28)9-12-7-11-8-14-13(10-3-5-26-6-4-10)1-2-15(27)18(14)20(29)17(11)21(30)24(12,33)22(19)31/h1-3,11-12,26-27,29,31,33H,4-9H2,(H2,25,32)/t11-,12+,24+/m1/s1
• InChIKey: SSPAWPDARQZCIR-BWJFDKCMSA-N
• XLogP: 0.80
• TPSA: 170.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.46
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1,2,3,6-tetrahydropyridin-4-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1,2,3,6-tetrahydropyridin-4-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 177229552) is (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1,2,3,6-tetrahydropyridin-4-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1,2,3,6-tetrahydropyridin-4-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1,2,3,6-tetrahydropyridin-4-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(C5=CCNCC5)c4C[C@H]3C[C@H]2CC1=O.

What is the InChIKey of (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1,2,3,6-tetrahydropyridin-4-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is SSPAWPDARQZCIR-BWJFDKCMSA-N. The full InChI is InChI=1S/C24H24N2O7/c25-23(32)19-16(28)9-12-7-11-8-14-13(10-3-5-26-6-4-10)1-2-15(27)18(14)20(29)17(11)21(30)24(12,33)22(19)31/h1-3,11-12,26-27,29,31,33H,4-9H2,(H2,25,32)/t11-,12+,24+/m1/s1.

What are the key properties of (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1,2,3,6-tetrahydropyridin-4-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1,2,3,6-tetrahydropyridin-4-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 452.46 g/mol, XLogP of 0.80, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1,2,3,6-tetrahydropyridin-4-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 177229552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).