(4S,4aS,5aR,12aR)-9-[(2,2-dimethoxyethylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C28H38N4O9 — CID 59653998

About (4S,4aS,5aR,12aR)-9-[(2,2-dimethoxyethylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-9-[(2,2-dimethoxyethylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 59653998) has the molecular formula C28H38N4O9 and a molecular weight of 574.63 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-9-[(2,2-dimethoxyethylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-9-[(2,2-dimethoxyethylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 59653998
• Molecular Formula: C28H38N4O9
• Molecular Weight: 574.63 g/mol
• Exact Mass: 574.26
• IUPAC Name: (4S,4aS,5aR,12aR)-9-[(2,2-dimethoxyethylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: COC(CNCc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2)OC
• InChI: InChI=1S/C28H38N4O9/c1-31(2)16-9-13(10-30-11-17(40-5)41-6)22(33)19-14(16)7-12-8-15-21(32(3)4)24(35)20(27(29)38)26(37)28(15,39)25(36)18(12)23(19)34/h9,12,15,17,21,30,33-34,37,39H,7-8,10-11H2,1-6H3,(H2,29,38)/t12-,15-,21-,28-/m0/s1
• InChIKey: JPSAQRKFMMLAHH-RBMSIWGPSA-N
• XLogP: -0.26
• TPSA: 195.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	574.63
LogP ≤ 5	-0.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-9-[(2,2-dimethoxyethylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-9-[(2,2-dimethoxyethylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 59653998) is (4S,4aS,5aR,12aR)-9-[(2,2-dimethoxyethylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aR)-9-[(2,2-dimethoxyethylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aR)-9-[(2,2-dimethoxyethylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is COC(CNCc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2)OC.

What is the InChIKey of (4S,4aS,5aR,12aR)-9-[(2,2-dimethoxyethylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is JPSAQRKFMMLAHH-RBMSIWGPSA-N. The full InChI is InChI=1S/C28H38N4O9/c1-31(2)16-9-13(10-30-11-17(40-5)41-6)22(33)19-14(16)7-12-8-15-21(32(3)4)24(35)20(27(29)38)26(37)28(15,39)25(36)18(12)23(19)34/h9,12,15,17,21,30,33-34,37,39H,7-8,10-11H2,1-6H3,(H2,29,38)/t12-,15-,21-,28-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aR)-9-[(2,2-dimethoxyethylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aR,12aR)-9-[(2,2-dimethoxyethylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 574.63 g/mol, XLogP of -0.26, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-9-[(2,2-dimethoxyethylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 59653998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).