(6S)-7-amino-1,6,10,12,12a-pentahydroxy-6-methyl-9-nitro-3,11-dioxo-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide

C20H21N3O10 — CID 54750949

About (6S)-7-amino-1,6,10,12,12a-pentahydroxy-6-methyl-9-nitro-3,11-dioxo-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide

(6S)-7-amino-1,6,10,12,12a-pentahydroxy-6-methyl-9-nitro-3,11-dioxo-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide (PubChem CID 54750949) has the molecular formula C20H21N3O10 and a molecular weight of 463.40 g/mol. Its IUPAC name is (6S)-7-amino-1,6,10,12,12a-pentahydroxy-6-methyl-9-nitro-3,11-dioxo-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (6S)-7-amino-1,6,10,12,12a-pentahydroxy-6-methyl-9-nitro-3,11-dioxo-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide
• PubChem CID: 54750949
• Molecular Formula: C20H21N3O10
• Molecular Weight: 463.40 g/mol
• Exact Mass: 463.12
• IUPAC Name: (6S)-7-amino-1,6,10,12,12a-pentahydroxy-6-methyl-9-nitro-3,11-dioxo-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide
• SMILES: C[C@@]1(O)c2c(N)cc([N+](=O)[O-])c(O)c2C(=O)C2C(O)C3(O)C(O)=C(C(N)=O)C(=O)CC3CC21
• InChI: InChI=1S/C20H21N3O10/c1-19(30)6-2-5-3-9(24)11(18(22)29)17(28)20(5,31)16(27)10(6)15(26)12-13(19)7(21)4-8(14(12)25)23(32)33/h4-6,10,16,25,27-28,30-31H,2-3,21H2,1H3,(H2,22,29)/t5?,6?,10?,16?,19-,20?/m0/s1
• InChIKey: LBCSIEZNOAOVMF-UXJAGKIQSA-N
• XLogP: -1.10
• TPSA: 247.54 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	463.40
LogP ≤ 5	-1.10
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-7-amino-1,6,10,12,12a-pentahydroxy-6-methyl-9-nitro-3,11-dioxo-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide?

The IUPAC name of (6S)-7-amino-1,6,10,12,12a-pentahydroxy-6-methyl-9-nitro-3,11-dioxo-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide (CID 54750949) is (6S)-7-amino-1,6,10,12,12a-pentahydroxy-6-methyl-9-nitro-3,11-dioxo-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (6S)-7-amino-1,6,10,12,12a-pentahydroxy-6-methyl-9-nitro-3,11-dioxo-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (6S)-7-amino-1,6,10,12,12a-pentahydroxy-6-methyl-9-nitro-3,11-dioxo-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide is C[C@@]1(O)c2c(N)cc([N+](=O)[O-])c(O)c2C(=O)C2C(O)C3(O)C(O)=C(C(N)=O)C(=O)CC3CC21.

What is the InChIKey of (6S)-7-amino-1,6,10,12,12a-pentahydroxy-6-methyl-9-nitro-3,11-dioxo-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide?

The InChIKey is LBCSIEZNOAOVMF-UXJAGKIQSA-N. The full InChI is InChI=1S/C20H21N3O10/c1-19(30)6-2-5-3-9(24)11(18(22)29)17(28)20(5,31)16(27)10(6)15(26)12-13(19)7(21)4-8(14(12)25)23(32)33/h4-6,10,16,25,27-28,30-31H,2-3,21H2,1H3,(H2,22,29)/t5?,6?,10?,16?,19-,20?/m0/s1.

What are the key properties of (6S)-7-amino-1,6,10,12,12a-pentahydroxy-6-methyl-9-nitro-3,11-dioxo-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide?

(6S)-7-amino-1,6,10,12,12a-pentahydroxy-6-methyl-9-nitro-3,11-dioxo-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide has a molecular weight of 463.40 g/mol, XLogP of -1.10, 2 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-amino-1,6,10,12,12a-pentahydroxy-6-methyl-9-nitro-3,11-dioxo-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 54750949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).