[(4aR)-3-carbamoyl-10-chloro-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-trimethylazanium

C23H26ClN2O8+ — CID 170529218

About [(4aR)-3-carbamoyl-10-chloro-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-trimethylazanium

[(4aR)-3-carbamoyl-10-chloro-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-trimethylazanium (PubChem CID 170529218) has the molecular formula C23H26ClN2O8+ and a molecular weight of 493.92 g/mol. Its IUPAC name is [(4aR)-3-carbamoyl-10-chloro-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-trimethylazanium.

Molecular Properties

• Compound Name: [(4aR)-3-carbamoyl-10-chloro-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-trimethylazanium
• PubChem CID: 170529218
• Molecular Formula: C23H26ClN2O8+
• Molecular Weight: 493.92 g/mol
• Exact Mass: 493.14
• IUPAC Name: [(4aR)-3-carbamoyl-10-chloro-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-trimethylazanium
• SMILES: CC1(O)c2c(Cl)ccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C([N+](C)(C)C)C3CC21
• InChI: InChI=1S/C23H25ClN2O8/c1-22(33)8-7-9-16(26(2,3)4)18(29)14(21(25)32)20(31)23(9,34)19(30)12(8)17(28)13-11(27)6-5-10(24)15(13)22/h5-6,8-9,16,33-34H,7H2,1-4H3,(H4-,25,27,28,29,30,31,32)/p+1/t8?,9?,16?,22?,23-/m0/s1
• InChIKey: QXSVKNAPJWQBDN-YHBGDMLJSA-O
• XLogP: 0.43
• TPSA: 178.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.92
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4aR)-3-carbamoyl-10-chloro-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-trimethylazanium?

The IUPAC name of [(4aR)-3-carbamoyl-10-chloro-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-trimethylazanium (CID 170529218) is [(4aR)-3-carbamoyl-10-chloro-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-trimethylazanium.

What is the SMILES notation for [(4aR)-3-carbamoyl-10-chloro-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-trimethylazanium?

The canonical SMILES for [(4aR)-3-carbamoyl-10-chloro-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-trimethylazanium is CC1(O)c2c(Cl)ccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C([N+](C)(C)C)C3CC21.

What is the InChIKey of [(4aR)-3-carbamoyl-10-chloro-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-trimethylazanium?

The InChIKey is QXSVKNAPJWQBDN-YHBGDMLJSA-O. The full InChI is InChI=1S/C23H25ClN2O8/c1-22(33)8-7-9-16(26(2,3)4)18(29)14(21(25)32)20(31)23(9,34)19(30)12(8)17(28)13-11(27)6-5-10(24)15(13)22/h5-6,8-9,16,33-34H,7H2,1-4H3,(H4-,25,27,28,29,30,31,32)/p+1/t8?,9?,16?,22?,23-/m0/s1.

What are the key properties of [(4aR)-3-carbamoyl-10-chloro-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-trimethylazanium?

[(4aR)-3-carbamoyl-10-chloro-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-trimethylazanium has a molecular weight of 493.92 g/mol, XLogP of 0.43, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR)-3-carbamoyl-10-chloro-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-trimethylazanium is sourced from PubChem (CID 170529218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).