(4S,4aS,5aR,12aR)-8-[[tert-butyl(methyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;trihydrochloride

C29H43Cl3N4O7 — CID 72712384

About (4S,4aS,5aR,12aR)-8-[[tert-butyl(methyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;trihydrochloride

(4S,4aS,5aR,12aR)-8-[[tert-butyl(methyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;trihydrochloride (PubChem CID 72712384) has the molecular formula C29H43Cl3N4O7 and a molecular weight of 666.04 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-8-[[tert-butyl(methyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;trihydrochloride.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-8-[[tert-butyl(methyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;trihydrochloride
• PubChem CID: 72712384
• Molecular Formula: C29H43Cl3N4O7
• Molecular Weight: 666.04 g/mol
• Exact Mass: 664.22
• IUPAC Name: (4S,4aS,5aR,12aR)-8-[[tert-butyl(methyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;trihydrochloride
• SMILES: CN(C)c1c(CN(C)C(C)(C)C)cc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.Cl.Cl.Cl
• InChI: InChI=1S/C29H40N4O7.3ClH/c1-28(2,3)33(8)12-14-11-17(34)19-15(21(14)31(4)5)9-13-10-16-22(32(6)7)24(36)20(27(30)39)26(38)29(16,40)25(37)18(13)23(19)35;;;/h11,13,16,22,34-35,38,40H,9-10,12H2,1-8H3,(H2,30,39);3*1H/t13-,16-,22-,29-;;;/m0.../s1
• InChIKey: ROQWOOAYRDGVHY-OTTYKIHMSA-N
• XLogP: 2.53
• TPSA: 167.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.04
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-8-[[tert-butyl(methyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;trihydrochloride?

The IUPAC name of (4S,4aS,5aR,12aR)-8-[[tert-butyl(methyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;trihydrochloride (CID 72712384) is (4S,4aS,5aR,12aR)-8-[[tert-butyl(methyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;trihydrochloride.

What is the SMILES notation for (4S,4aS,5aR,12aR)-8-[[tert-butyl(methyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;trihydrochloride?

The canonical SMILES for (4S,4aS,5aR,12aR)-8-[[tert-butyl(methyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;trihydrochloride is CN(C)c1c(CN(C)C(C)(C)C)cc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.Cl.Cl.Cl.

What is the InChIKey of (4S,4aS,5aR,12aR)-8-[[tert-butyl(methyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;trihydrochloride?

The InChIKey is ROQWOOAYRDGVHY-OTTYKIHMSA-N. The full InChI is InChI=1S/C29H40N4O7.3ClH/c1-28(2,3)33(8)12-14-11-17(34)19-15(21(14)31(4)5)9-13-10-16-22(32(6)7)24(36)20(27(30)39)26(38)29(16,40)25(37)18(13)23(19)35;;;/h11,13,16,22,34-35,38,40H,9-10,12H2,1-8H3,(H2,30,39);3*1H/t13-,16-,22-,29-;;;/m0.../s1.

What are the key properties of (4S,4aS,5aR,12aR)-8-[[tert-butyl(methyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;trihydrochloride?

(4S,4aS,5aR,12aR)-8-[[tert-butyl(methyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;trihydrochloride has a molecular weight of 666.04 g/mol, XLogP of 2.53, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-8-[[tert-butyl(methyl)amino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;trihydrochloride is sourced from PubChem (CID 72712384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).