[8-[[(6aR,10S,10aR,11S,11aR,12R)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]amino]-8-oxooctyl]-triphenylphosphanium

C48H53N3O9P+ — CID 146503518

About [8-[[(6aR,10S,10aR,11S,11aR,12R)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]amino]-8-oxooctyl]-triphenylphosphanium

[8-[[(6aR,10S,10aR,11S,11aR,12R)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]amino]-8-oxooctyl]-triphenylphosphanium (PubChem CID 146503518) has the molecular formula C48H53N3O9P+ and a molecular weight of 846.94 g/mol. Its IUPAC name is [8-[[(6aR,10S,10aR,11S,11aR,12R)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]amino]-8-oxooctyl]-triphenylphosphanium.

Molecular Properties

• Compound Name: [8-[[(6aR,10S,10aR,11S,11aR,12R)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]amino]-8-oxooctyl]-triphenylphosphanium
• PubChem CID: 146503518
• Molecular Formula: C48H53N3O9P+
• Molecular Weight: 846.94 g/mol
• Exact Mass: 846.35
• IUPAC Name: [8-[[(6aR,10S,10aR,11S,11aR,12R)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]amino]-8-oxooctyl]-triphenylphosphanium
• SMILES: C[C@H]1c2c(NC(=O)CCCCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)ccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21
• InChI: InChI=1S/C48H52N3O9P/c1-28-35-32(25-26-33(52)37(35)42(54)38-36(28)43(55)40-41(51(2)3)44(56)39(47(49)59)46(58)48(40,60)45(38)57)50-34(53)24-16-5-4-6-17-27-61(29-18-10-7-11-19-29,30-20-12-8-13-21-30)31-22-14-9-15-23-31/h7-15,18-23,25-26,28,36,40-41,43,55,60H,4-6,16-17,24,27H2,1-3H3,(H5-,49,50,52,53,54,56,57,58,59)/p+1/t28-,36+,40+,41-,43-,48-/m0/s1
• InChIKey: HGBKEKINZAHEDS-PBCOVVFSSA-O
• XLogP: 4.77
• TPSA: 210.72 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.94
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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 [8-[[(6aR,10S,10aR,11S,11aR,12R)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]amino]-8-oxooctyl]-triphenylphosphanium?

The IUPAC name of [8-[[(6aR,10S,10aR,11S,11aR,12R)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]amino]-8-oxooctyl]-triphenylphosphanium (CID 146503518) is [8-[[(6aR,10S,10aR,11S,11aR,12R)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]amino]-8-oxooctyl]-triphenylphosphanium.

What is the SMILES notation for [8-[[(6aR,10S,10aR,11S,11aR,12R)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]amino]-8-oxooctyl]-triphenylphosphanium?

The canonical SMILES for [8-[[(6aR,10S,10aR,11S,11aR,12R)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]amino]-8-oxooctyl]-triphenylphosphanium is C[C@H]1c2c(NC(=O)CCCCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)ccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.

What is the InChIKey of [8-[[(6aR,10S,10aR,11S,11aR,12R)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]amino]-8-oxooctyl]-triphenylphosphanium?

The InChIKey is HGBKEKINZAHEDS-PBCOVVFSSA-O. The full InChI is InChI=1S/C48H52N3O9P/c1-28-35-32(25-26-33(52)37(35)42(54)38-36(28)43(55)40-41(51(2)3)44(56)39(47(49)59)46(58)48(40,60)45(38)57)50-34(53)24-16-5-4-6-17-27-61(29-18-10-7-11-19-29,30-20-12-8-13-21-30)31-22-14-9-15-23-31/h7-15,18-23,25-26,28,36,40-41,43,55,60H,4-6,16-17,24,27H2,1-3H3,(H5-,49,50,52,53,54,56,57,58,59)/p+1/t28-,36+,40+,41-,43-,48-/m0/s1.

What are the key properties of [8-[[(6aR,10S,10aR,11S,11aR,12R)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]amino]-8-oxooctyl]-triphenylphosphanium?

[8-[[(6aR,10S,10aR,11S,11aR,12R)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]amino]-8-oxooctyl]-triphenylphosphanium has a molecular weight of 846.94 g/mol, XLogP of 4.77, 14 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[[(6aR,10S,10aR,11S,11aR,12R)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]amino]-8-oxooctyl]-triphenylphosphanium is sourced from PubChem (CID 146503518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).