[(4aR,10aR)-6-bis(phenylmethoxy)phosphoryloxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]oxy-methylphosphinic acid;[(4aR,10aR)-7-[methyl(phenylmethoxy)phosphoryl]oxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] benzyl hydrogen phosphate;[(4aR,10aR)-7-[methyl(phenylmethoxy)phosphoryl]oxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] dibenzyl phosphate;(4aR,10aR)-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-6,7-diol;methyl-oxo-phenylmethoxyphosphanium

C124H156N4O25P7+ — CID 165091464

About [(4aR,10aR)-6-bis(phenylmethoxy)phosphoryloxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]oxy-methylphosphinic acid;[(4aR,10aR)-7-[methyl(phenylmethoxy)phosphoryl]oxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] benzyl hydrogen phosphate;[(4aR,10aR)-7-[methyl(phenylmethoxy)phosphoryl]oxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] dibenzyl phosphate;(4aR,10aR)-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-6,7-diol;methyl-oxo-phenylmethoxyphosphanium

[(4aR,10aR)-6-bis(phenylmethoxy)phosphoryloxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]oxy-methylphosphinic acid;[(4aR,10aR)-7-[methyl(phenylmethoxy)phosphoryl]oxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] benzyl hydrogen phosphate;[(4aR,10aR)-7-[methyl(phenylmethoxy)phosphoryl]oxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] dibenzyl phosphate;(4aR,10aR)-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-6,7-diol;methyl-oxo-phenylmethoxyphosphanium (PubChem CID 165091464) has the molecular formula C124H156N4O25P7+ and a molecular weight of 2319.43 g/mol. Its IUPAC name is [(4aR,10aR)-6-bis(phenylmethoxy)phosphoryloxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]oxy-methylphosphinic acid;[(4aR,10aR)-7-[methyl(phenylmethoxy)phosphoryl]oxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] benzyl hydrogen phosphate;[(4aR,10aR)-7-[methyl(phenylmethoxy)phosphoryl]oxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] dibenzyl phosphate;(4aR,10aR)-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-6,7-diol;methyl-oxo-phenylmethoxyphosphanium.

Molecular Properties

• Compound Name: [(4aR,10aR)-6-bis(phenylmethoxy)phosphoryloxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]oxy-methylphosphinic acid;[(4aR,10aR)-7-[methyl(phenylmethoxy)phosphoryl]oxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] benzyl hydrogen phosphate;[(4aR,10aR)-7-[methyl(phenylmethoxy)phosphoryl]oxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] dibenzyl phosphate;(4aR,10aR)-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-6,7-diol;methyl-oxo-phenylmethoxyphosphanium
• PubChem CID: 165091464
• Molecular Formula: C124H156N4O25P7+
• Molecular Weight: 2319.43 g/mol
• Exact Mass: 2317.92
• IUPAC Name: [(4aR,10aR)-6-bis(phenylmethoxy)phosphoryloxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]oxy-methylphosphinic acid;[(4aR,10aR)-7-[methyl(phenylmethoxy)phosphoryl]oxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] benzyl hydrogen phosphate;[(4aR,10aR)-7-[methyl(phenylmethoxy)phosphoryl]oxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] dibenzyl phosphate;(4aR,10aR)-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-6,7-diol;methyl-oxo-phenylmethoxyphosphanium
• SMILES: CCCN1CCC[C@@H]2Cc3c(ccc(O)c3O)C[C@H]21.CCCN1CCC[C@@H]2Cc3c(ccc(OP(C)(=O)O)c3OP(=O)(OCc3ccccc3)OCc3ccccc3)C[C@H]21.CCCN1CCC[C@@H]2Cc3c(ccc(OP(C)(=O)OCc4ccccc4)c3OP(=O)(O)OCc3ccccc3)C[C@H]21.CCCN1CCC[C@@H]2Cc3c(ccc(OP(C)(=O)OCc4ccccc4)c3OP(=O)(OCc3ccccc3)OCc3ccccc3)C[C@H]21.C[P+](=O)OCc1ccccc1
• InChI: InChI=1S/C38H45NO7P2.2C31H39NO7P2.C16H23NO2.C8H10O2P/c1-3-23-39-24-13-20-34-25-35-33(26-36(34)39)21-22-37(45-47(2,40)42-27-30-14-7-4-8-15-30)38(35)46-48(41,43-28-31-16-9-5-10-17-31)44-29-32-18-11-6-12-19-32;1-3-18-32-19-10-15-27-20-28-26(21-29(27)32)16-17-30(38-40(2,33)36-22-24-11-6-4-7-12-24)31(28)39-41(34,35)37-23-25-13-8-5-9-14-25;1-3-18-32-19-10-15-27-20-28-26(21-29(27)32)16-17-30(38-40(2,33)34)31(28)39-41(35,36-22-24-11-6-4-7-12-24)37-23-25-13-8-5-9-14-25;1-2-7-17-8-3-4-12-9-13-11(10-14(12)17)5-6-15(18)16(13)19;1-11(9)10-7-8-5-3-2-4-6-8/h4-12,14-19,21-22,34,36H,3,13,20,23-29H2,1-2H3;4-9,11-14,16-17,27,29H,3,10,15,18-23H2,1-2H3,(H,34,35);4-9,11-14,16-17,27,29H,3,10,15,18-23H2,1-2H3,(H,33,34);5-6,12,14,18-19H,2-4,7-10H2,1H3;2-6H,7H2,1H3/q;;;;+1/t34-,36-,47?;27-,29-,40?;27-,29-;12-,14-;/m1111./s1
• InChIKey: VFQCRCNHURJVID-ALMXKMPASA-N
• XLogP: 29.66
• TPSA: 342.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 44
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2319.43
LogP ≤ 5	29.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4aR,10aR)-6-bis(phenylmethoxy)phosphoryloxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]oxy-methylphosphinic acid;[(4aR,10aR)-7-[methyl(phenylmethoxy)phosphoryl]oxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] benzyl hydrogen phosphate;[(4aR,10aR)-7-[methyl(phenylmethoxy)phosphoryl]oxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] dibenzyl phosphate;(4aR,10aR)-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-6,7-diol;methyl-oxo-phenylmethoxyphosphanium?

The IUPAC name of [(4aR,10aR)-6-bis(phenylmethoxy)phosphoryloxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]oxy-methylphosphinic acid;[(4aR,10aR)-7-[methyl(phenylmethoxy)phosphoryl]oxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] benzyl hydrogen phosphate;[(4aR,10aR)-7-[methyl(phenylmethoxy)phosphoryl]oxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] dibenzyl phosphate;(4aR,10aR)-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-6,7-diol;methyl-oxo-phenylmethoxyphosphanium (CID 165091464) is [(4aR,10aR)-6-bis(phenylmethoxy)phosphoryloxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]oxy-methylphosphinic acid;[(4aR,10aR)-7-[methyl(phenylmethoxy)phosphoryl]oxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] benzyl hydrogen phosphate;[(4aR,10aR)-7-[methyl(phenylmethoxy)phosphoryl]oxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] dibenzyl phosphate;(4aR,10aR)-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-6,7-diol;methyl-oxo-phenylmethoxyphosphanium.

What is the SMILES notation for [(4aR,10aR)-6-bis(phenylmethoxy)phosphoryloxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]oxy-methylphosphinic acid;[(4aR,10aR)-7-[methyl(phenylmethoxy)phosphoryl]oxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] benzyl hydrogen phosphate;[(4aR,10aR)-7-[methyl(phenylmethoxy)phosphoryl]oxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] dibenzyl phosphate;(4aR,10aR)-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-6,7-diol;methyl-oxo-phenylmethoxyphosphanium?

The canonical SMILES for [(4aR,10aR)-6-bis(phenylmethoxy)phosphoryloxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]oxy-methylphosphinic acid;[(4aR,10aR)-7-[methyl(phenylmethoxy)phosphoryl]oxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] benzyl hydrogen phosphate;[(4aR,10aR)-7-[methyl(phenylmethoxy)phosphoryl]oxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] dibenzyl phosphate;(4aR,10aR)-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-6,7-diol;methyl-oxo-phenylmethoxyphosphanium is CCCN1CCC[C@@H]2Cc3c(ccc(O)c3O)C[C@H]21.CCCN1CCC[C@@H]2Cc3c(ccc(OP(C)(=O)O)c3OP(=O)(OCc3ccccc3)OCc3ccccc3)C[C@H]21.CCCN1CCC[C@@H]2Cc3c(ccc(OP(C)(=O)OCc4ccccc4)c3OP(=O)(O)OCc3ccccc3)C[C@H]21.CCCN1CCC[C@@H]2Cc3c(ccc(OP(C)(=O)OCc4ccccc4)c3OP(=O)(OCc3ccccc3)OCc3ccccc3)C[C@H]21.C[P+](=O)OCc1ccccc1.

What is the InChIKey of [(4aR,10aR)-6-bis(phenylmethoxy)phosphoryloxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]oxy-methylphosphinic acid;[(4aR,10aR)-7-[methyl(phenylmethoxy)phosphoryl]oxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] benzyl hydrogen phosphate;[(4aR,10aR)-7-[methyl(phenylmethoxy)phosphoryl]oxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] dibenzyl phosphate;(4aR,10aR)-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-6,7-diol;methyl-oxo-phenylmethoxyphosphanium?

The InChIKey is VFQCRCNHURJVID-ALMXKMPASA-N. The full InChI is InChI=1S/C38H45NO7P2.2C31H39NO7P2.C16H23NO2.C8H10O2P/c1-3-23-39-24-13-20-34-25-35-33(26-36(34)39)21-22-37(45-47(2,40)42-27-30-14-7-4-8-15-30)38(35)46-48(41,43-28-31-16-9-5-10-17-31)44-29-32-18-11-6-12-19-32;1-3-18-32-19-10-15-27-20-28-26(21-29(27)32)16-17-30(38-40(2,33)36-22-24-11-6-4-7-12-24)31(28)39-41(34,35)37-23-25-13-8-5-9-14-25;1-3-18-32-19-10-15-27-20-28-26(21-29(27)32)16-17-30(38-40(2,33)34)31(28)39-41(35,36-22-24-11-6-4-7-12-24)37-23-25-13-8-5-9-14-25;1-2-7-17-8-3-4-12-9-13-11(10-14(12)17)5-6-15(18)16(13)19;1-11(9)10-7-8-5-3-2-4-6-8/h4-12,14-19,21-22,34,36H,3,13,20,23-29H2,1-2H3;4-9,11-14,16-17,27,29H,3,10,15,18-23H2,1-2H3,(H,34,35);4-9,11-14,16-17,27,29H,3,10,15,18-23H2,1-2H3,(H,33,34);5-6,12,14,18-19H,2-4,7-10H2,1H3;2-6H,7H2,1H3/q;;;;+1/t34-,36-,47?;27-,29-,40?;27-,29-;12-,14-;/m1111./s1.

What are the key properties of [(4aR,10aR)-6-bis(phenylmethoxy)phosphoryloxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]oxy-methylphosphinic acid;[(4aR,10aR)-7-[methyl(phenylmethoxy)phosphoryl]oxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] benzyl hydrogen phosphate;[(4aR,10aR)-7-[methyl(phenylmethoxy)phosphoryl]oxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] dibenzyl phosphate;(4aR,10aR)-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-6,7-diol;methyl-oxo-phenylmethoxyphosphanium?

[(4aR,10aR)-6-bis(phenylmethoxy)phosphoryloxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]oxy-methylphosphinic acid;[(4aR,10aR)-7-[methyl(phenylmethoxy)phosphoryl]oxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] benzyl hydrogen phosphate;[(4aR,10aR)-7-[methyl(phenylmethoxy)phosphoryl]oxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] dibenzyl phosphate;(4aR,10aR)-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-6,7-diol;methyl-oxo-phenylmethoxyphosphanium has a molecular weight of 2319.43 g/mol, XLogP of 29.66, 44 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,10aR)-6-bis(phenylmethoxy)phosphoryloxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]oxy-methylphosphinic acid;[(4aR,10aR)-7-[methyl(phenylmethoxy)phosphoryl]oxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] benzyl hydrogen phosphate;[(4aR,10aR)-7-[methyl(phenylmethoxy)phosphoryl]oxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] dibenzyl phosphate;(4aR,10aR)-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-6,7-diol;methyl-oxo-phenylmethoxyphosphanium is sourced from PubChem (CID 165091464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).