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

C31H38N4O8 — CID 140506171

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

(4S,4aS,5aR,12aR)-9-[[aminomethyl(2-methylpropyl)amino]methyl]-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 140506171) has the molecular formula C31H38N4O8 and a molecular weight of 594.67 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-9-[[aminomethyl(2-methylpropyl)amino]methyl]-4-(dimethylamino)-7-(furan-3-yl)-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-[[aminomethyl(2-methylpropyl)amino]methyl]-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 140506171
• Molecular Formula: C31H38N4O8
• Molecular Weight: 594.67 g/mol
• Exact Mass: 594.27
• IUPAC Name: (4S,4aS,5aR,12aR)-9-[[aminomethyl(2-methylpropyl)amino]methyl]-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CC(C)CN(CN)Cc1cc(-c2ccoc2)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
• InChI: InChI=1S/C31H38N4O8/c1-14(2)10-35(13-32)11-17-8-18(15-5-6-43-12-15)19-7-16-9-20-24(34(3)4)27(38)23(30(33)41)29(40)31(20,42)28(39)21(16)26(37)22(19)25(17)36/h5-6,8,12,14,16,20,24,36-37,40,42H,7,9-11,13,32H2,1-4H3,(H2,33,41)/t16-,20-,24-,31-/m0/s1
• InChIKey: SKYTXIZAEGZZNW-WBFLINPDSA-N
• XLogP: 1.60
• TPSA: 203.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	594.67
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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-[[aminomethyl(2-methylpropyl)amino]methyl]-4-(dimethylamino)-7-(furan-3-yl)-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-[[aminomethyl(2-methylpropyl)amino]methyl]-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 140506171) is (4S,4aS,5aR,12aR)-9-[[aminomethyl(2-methylpropyl)amino]methyl]-4-(dimethylamino)-7-(furan-3-yl)-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-[[aminomethyl(2-methylpropyl)amino]methyl]-4-(dimethylamino)-7-(furan-3-yl)-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-[[aminomethyl(2-methylpropyl)amino]methyl]-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC(C)CN(CN)Cc1cc(-c2ccoc2)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.

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

The InChIKey is SKYTXIZAEGZZNW-WBFLINPDSA-N. The full InChI is InChI=1S/C31H38N4O8/c1-14(2)10-35(13-32)11-17-8-18(15-5-6-43-12-15)19-7-16-9-20-24(34(3)4)27(38)23(30(33)41)29(40)31(20,42)28(39)21(16)26(37)22(19)25(17)36/h5-6,8,12,14,16,20,24,36-37,40,42H,7,9-11,13,32H2,1-4H3,(H2,33,41)/t16-,20-,24-,31-/m0/s1.

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

(4S,4aS,5aR,12aR)-9-[[aminomethyl(2-methylpropyl)amino]methyl]-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 594.67 g/mol, XLogP of 1.60, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-9-[[aminomethyl(2-methylpropyl)amino]methyl]-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 140506171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).