(4aR,5R,5aR,6R,12aR)-9-amino-8-chloro-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C20H19ClN2O8 — CID 54716055

About (4aR,5R,5aR,6R,12aR)-9-amino-8-chloro-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aR,5R,5aR,6R,12aR)-9-amino-8-chloro-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54716055) has the molecular formula C20H19ClN2O8 and a molecular weight of 450.83 g/mol. Its IUPAC name is (4aR,5R,5aR,6R,12aR)-9-amino-8-chloro-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aR,5R,5aR,6R,12aR)-9-amino-8-chloro-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54716055
• Molecular Formula: C20H19ClN2O8
• Molecular Weight: 450.83 g/mol
• Exact Mass: 450.08
• IUPAC Name: (4aR,5R,5aR,6R,12aR)-9-amino-8-chloro-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: C[C@H]1c2cc(Cl)c(N)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3[C@H](O)[C@@H]21
• InChI: InChI=1S/C20H19ClN2O8/c1-4-5-2-7(21)13(22)16(27)10(5)15(26)12-9(4)14(25)6-3-8(24)11(19(23)30)17(28)20(6,31)18(12)29/h2,4,6,9,14,25-28,31H,3,22H2,1H3,(H2,23,30)/t4-,6+,9+,14-,20+/m0/s1
• InChIKey: NCMOBIYDWIRBAF-WYVLSEKTSA-N
• XLogP: 0.19
• TPSA: 204.40 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.83
LogP ≤ 5	0.19
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aR,5R,5aR,6R,12aR)-9-amino-8-chloro-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4aR,5R,5aR,6R,12aR)-9-amino-8-chloro-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54716055) is (4aR,5R,5aR,6R,12aR)-9-amino-8-chloro-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4aR,5R,5aR,6R,12aR)-9-amino-8-chloro-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4aR,5R,5aR,6R,12aR)-9-amino-8-chloro-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is C[C@H]1c2cc(Cl)c(N)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3[C@H](O)[C@@H]21.

What is the InChIKey of (4aR,5R,5aR,6R,12aR)-9-amino-8-chloro-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is NCMOBIYDWIRBAF-WYVLSEKTSA-N. The full InChI is InChI=1S/C20H19ClN2O8/c1-4-5-2-7(21)13(22)16(27)10(5)15(26)12-9(4)14(25)6-3-8(24)11(19(23)30)17(28)20(6,31)18(12)29/h2,4,6,9,14,25-28,31H,3,22H2,1H3,(H2,23,30)/t4-,6+,9+,14-,20+/m0/s1.

What are the key properties of (4aR,5R,5aR,6R,12aR)-9-amino-8-chloro-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4aR,5R,5aR,6R,12aR)-9-amino-8-chloro-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 450.83 g/mol, XLogP of 0.19, 1 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5R,5aR,6R,12aR)-9-amino-8-chloro-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54716055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).