(4aR,5S,5aR,12aR)-9-(2-cyanoethyl)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C22H20N2O8 — CID 140505822

About (4aR,5S,5aR,12aR)-9-(2-cyanoethyl)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aR,5S,5aR,12aR)-9-(2-cyanoethyl)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 140505822) has the molecular formula C22H20N2O8 and a molecular weight of 440.41 g/mol. Its IUPAC name is (4aR,5S,5aR,12aR)-9-(2-cyanoethyl)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aR,5S,5aR,12aR)-9-(2-cyanoethyl)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 140505822
• Molecular Formula: C22H20N2O8
• Molecular Weight: 440.41 g/mol
• Exact Mass: 440.12
• IUPAC Name: (4aR,5S,5aR,12aR)-9-(2-cyanoethyl)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: N#CCCc1ccc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3[C@@H](O)[C@@H]1C2
• InChI: InChI=1S/C22H20N2O8/c23-5-1-2-8-3-4-9-6-10-14(18(28)13(9)16(8)26)19(29)22(32)11(17(10)27)7-12(25)15(20(22)30)21(24)31/h3-4,10-11,17,26-28,30,32H,1-2,6-7H2,(H2,24,31)/t10-,11-,17+,22+/m1/s1
• InChIKey: HEOAJHBYYGLSNA-JNCGSSSGSA-N
• XLogP: -0.15
• TPSA: 202.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.41
LogP ≤ 5	-0.15
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 (4aR,5S,5aR,12aR)-9-(2-cyanoethyl)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4aR,5S,5aR,12aR)-9-(2-cyanoethyl)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 140505822) is (4aR,5S,5aR,12aR)-9-(2-cyanoethyl)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4aR,5S,5aR,12aR)-9-(2-cyanoethyl)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4aR,5S,5aR,12aR)-9-(2-cyanoethyl)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is N#CCCc1ccc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3[C@@H](O)[C@@H]1C2.

What is the InChIKey of (4aR,5S,5aR,12aR)-9-(2-cyanoethyl)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is HEOAJHBYYGLSNA-JNCGSSSGSA-N. The full InChI is InChI=1S/C22H20N2O8/c23-5-1-2-8-3-4-9-6-10-14(18(28)13(9)16(8)26)19(29)22(32)11(17(10)27)7-12(25)15(20(22)30)21(24)31/h3-4,10-11,17,26-28,30,32H,1-2,6-7H2,(H2,24,31)/t10-,11-,17+,22+/m1/s1.

What are the key properties of (4aR,5S,5aR,12aR)-9-(2-cyanoethyl)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4aR,5S,5aR,12aR)-9-(2-cyanoethyl)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 440.41 g/mol, XLogP of -0.15, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5S,5aR,12aR)-9-(2-cyanoethyl)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 140505822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).