[14-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-14-oxotetradecyl]-triphenylphosphanium

C55H68N4O8P+ — CID 146538845

About [14-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-14-oxotetradecyl]-triphenylphosphanium

[14-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-14-oxotetradecyl]-triphenylphosphanium (PubChem CID 146538845) has the molecular formula C55H68N4O8P+ and a molecular weight of 944.14 g/mol. Its IUPAC name is [14-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-14-oxotetradecyl]-triphenylphosphanium.

Molecular Properties

• Compound Name: [14-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-14-oxotetradecyl]-triphenylphosphanium
• PubChem CID: 146538845
• Molecular Formula: C55H68N4O8P+
• Molecular Weight: 944.14 g/mol
• Exact Mass: 943.48
• IUPAC Name: [14-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-14-oxotetradecyl]-triphenylphosphanium
• SMILES: CN(C)c1cc(NC(=O)CCCCCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(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
• InChI: InChI=1S/C55H67N4O8P/c1-58(2)43-35-42(49(61)46-40(43)33-36-34-41-48(59(3)4)51(63)47(54(56)66)53(65)55(41,67)52(64)45(36)50(46)62)57-44(60)31-23-12-10-8-6-5-7-9-11-13-24-32-68(37-25-17-14-18-26-37,38-27-19-15-20-28-38)39-29-21-16-22-30-39/h14-22,25-30,35-36,41,48,67H,5-13,23-24,31-34H2,1-4H3,(H5-,56,57,60,61,62,63,64,65,66)/p+1/t36-,41-,48-,55-/m0/s1
• InChIKey: ZRQQEQBWHPIZJM-SMAOCUBTSA-O
• XLogP: 7.64
• TPSA: 193.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.14
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [14-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-14-oxotetradecyl]-triphenylphosphanium?

The IUPAC name of [14-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-14-oxotetradecyl]-triphenylphosphanium (CID 146538845) is [14-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-14-oxotetradecyl]-triphenylphosphanium.

What is the SMILES notation for [14-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-14-oxotetradecyl]-triphenylphosphanium?

The canonical SMILES for [14-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-14-oxotetradecyl]-triphenylphosphanium is CN(C)c1cc(NC(=O)CCCCCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(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.

What is the InChIKey of [14-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-14-oxotetradecyl]-triphenylphosphanium?

The InChIKey is ZRQQEQBWHPIZJM-SMAOCUBTSA-O. The full InChI is InChI=1S/C55H67N4O8P/c1-58(2)43-35-42(49(61)46-40(43)33-36-34-41-48(59(3)4)51(63)47(54(56)66)53(65)55(41,67)52(64)45(36)50(46)62)57-44(60)31-23-12-10-8-6-5-7-9-11-13-24-32-68(37-25-17-14-18-26-37,38-27-19-15-20-28-38)39-29-21-16-22-30-39/h14-22,25-30,35-36,41,48,67H,5-13,23-24,31-34H2,1-4H3,(H5-,56,57,60,61,62,63,64,65,66)/p+1/t36-,41-,48-,55-/m0/s1.

What are the key properties of [14-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-14-oxotetradecyl]-triphenylphosphanium?

[14-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-14-oxotetradecyl]-triphenylphosphanium has a molecular weight of 944.14 g/mol, XLogP of 7.64, 21 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [14-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-14-oxotetradecyl]-triphenylphosphanium is sourced from PubChem (CID 146538845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).