(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-9-formamido-1,5,10,11,12a-pentahydroxy-N,6-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C24H27N3O9 — CID 59068424

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

(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-9-formamido-1,5,10,11,12a-pentahydroxy-N,6-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 59068424) has the molecular formula C24H27N3O9 and a molecular weight of 501.49 g/mol. Its IUPAC name is (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-9-formamido-1,5,10,11,12a-pentahydroxy-N,6-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-9-formamido-1,5,10,11,12a-pentahydroxy-N,6-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 59068424
• Molecular Formula: C24H27N3O9
• Molecular Weight: 501.49 g/mol
• Exact Mass: 501.17
• IUPAC Name: (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-9-formamido-1,5,10,11,12a-pentahydroxy-N,6-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CNC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(NC=O)c4O)[C@H](C)[C@H]3[C@H](O)[C@H]2[C@H](N(C)C)C1=O
• InChI: InChI=1S/C24H27N3O9/c1-8-9-5-6-10(26-7-28)17(29)12(9)18(30)13-11(8)19(31)15-16(27(3)4)20(32)14(23(35)25-2)22(34)24(15,36)21(13)33/h5-8,11,15-16,19,29-31,34,36H,1-4H3,(H,25,35)(H,26,28)/t8-,11+,15+,16-,19-,24-/m0/s1
• InChIKey: XFCSJGXILCPBHW-ZNOJWKNNSA-N
• XLogP: -0.68
• TPSA: 196.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.49
LogP ≤ 5	-0.68
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-9-formamido-1,5,10,11,12a-pentahydroxy-N,6-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-9-formamido-1,5,10,11,12a-pentahydroxy-N,6-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 59068424) is (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-9-formamido-1,5,10,11,12a-pentahydroxy-N,6-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-9-formamido-1,5,10,11,12a-pentahydroxy-N,6-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CNC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(NC=O)c4O)[C@H](C)[C@H]3[C@H](O)[C@H]2[C@H](N(C)C)C1=O.

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

The InChIKey is XFCSJGXILCPBHW-ZNOJWKNNSA-N. The full InChI is InChI=1S/C24H27N3O9/c1-8-9-5-6-10(26-7-28)17(29)12(9)18(30)13-11(8)19(31)15-16(27(3)4)20(32)14(23(35)25-2)22(34)24(15,36)21(13)33/h5-8,11,15-16,19,29-31,34,36H,1-4H3,(H,25,35)(H,26,28)/t8-,11+,15+,16-,19-,24-/m0/s1.

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

(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-9-formamido-1,5,10,11,12a-pentahydroxy-N,6-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 501.49 g/mol, XLogP of -0.68, 4 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-9-formamido-1,5,10,11,12a-pentahydroxy-N,6-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 59068424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).