(6R,12aS)-7-amino-8-chloro-1,6,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide

C20H21ClN2O8 — CID 54750969

About (6R,12aS)-7-amino-8-chloro-1,6,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide

(6R,12aS)-7-amino-8-chloro-1,6,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide (PubChem CID 54750969) has the molecular formula C20H21ClN2O8 and a molecular weight of 452.85 g/mol. Its IUPAC name is (6R,12aS)-7-amino-8-chloro-1,6,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (6R,12aS)-7-amino-8-chloro-1,6,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide
• PubChem CID: 54750969
• Molecular Formula: C20H21ClN2O8
• Molecular Weight: 452.85 g/mol
• Exact Mass: 452.10
• IUPAC Name: (6R,12aS)-7-amino-8-chloro-1,6,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide
• SMILES: C[C@]1(O)c2c(N)c(Cl)cc(O)c2C(=O)C2C(O)[C@]3(O)C(O)=C(C(N)=O)C(=O)CC3CC21
• InChI: InChI=1S/C20H21ClN2O8/c1-19(30)6-2-5-3-8(24)12(18(23)29)17(28)20(5,31)16(27)10(6)15(26)11-9(25)4-7(21)14(22)13(11)19/h4-6,10,16,25,27-28,30-31H,2-3,22H2,1H3,(H2,23,29)/t5?,6?,10?,16?,19-,20+/m1/s1
• InChIKey: DSMNEFUQSDHSFZ-OBUNOAEISA-N
• XLogP: -0.35
• 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	452.85
LogP ≤ 5	-0.35
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,12aS)-7-amino-8-chloro-1,6,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide?

The IUPAC name of (6R,12aS)-7-amino-8-chloro-1,6,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide (CID 54750969) is (6R,12aS)-7-amino-8-chloro-1,6,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (6R,12aS)-7-amino-8-chloro-1,6,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (6R,12aS)-7-amino-8-chloro-1,6,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide is C[C@]1(O)c2c(N)c(Cl)cc(O)c2C(=O)C2C(O)[C@]3(O)C(O)=C(C(N)=O)C(=O)CC3CC21.

What is the InChIKey of (6R,12aS)-7-amino-8-chloro-1,6,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide?

The InChIKey is DSMNEFUQSDHSFZ-OBUNOAEISA-N. The full InChI is InChI=1S/C20H21ClN2O8/c1-19(30)6-2-5-3-8(24)12(18(23)29)17(28)20(5,31)16(27)10(6)15(26)11-9(25)4-7(21)14(22)13(11)19/h4-6,10,16,25,27-28,30-31H,2-3,22H2,1H3,(H2,23,29)/t5?,6?,10?,16?,19-,20+/m1/s1.

What are the key properties of (6R,12aS)-7-amino-8-chloro-1,6,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide?

(6R,12aS)-7-amino-8-chloro-1,6,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide has a molecular weight of 452.85 g/mol, XLogP of -0.35, 1 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,12aS)-7-amino-8-chloro-1,6,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 54750969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).