1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(6-morpholin-4-ylhexoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(8-morpholin-4-yloctoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(5-morpholin-4-ylpentoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(3-morpholin-4-ylpropoxy)xanthen-9-one

C172H248N8O32 — CID 160647105

IUPAC1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(6-morpholin-4-ylhexoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(8-morpholin-4-yloctoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(5-morpholin-4-ylpentoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(3-morpholin-4-ylpropoxy)xanthen-9-one
SMILESCC(C)=CCc1c(OCCCCCCCCN2CCOCC2)cc2oc3cc(OCCCCCCCCN4CCOCC4)c(CO)c(CC=C(C)C)c3c(=O)c2c1O.CC(C)=CCc1c(OCCCCCCN2CCOCC2)cc2oc3cc(OCCCCCCN4CCOCC4)c(CO)c(CC=C(C)C)c3c(=O)c2c1O.CC(C)=CCc1c(OCCCCCN2CCOCC2)cc2oc3cc(OCCCCCN4CCOCC4)c(CO)c(CC=C(C)C)c3c(=O)c2c1O.CC(C)=CCc1c(OCCCN2CCOCC2)cc2oc3cc(OCCCN4CCOCC4)c(CO)c(CC=C(C)C)c3c(=O)c2c1O
InChIInChI=1S/C48H72N2O8.C44H64N2O8.C42H60N2O8.C38H52N2O8/c1-36(2)17-19-38-40(35-51)42(57-28-16-12-8-6-10-14-22-50-25-31-55-32-26-50)34-43-45(38)48(53)46-44(58-43)33-41(39(47(46)52)20-18-37(3)4)56-27-15-11-7-5-9-13-21-49-23-29-54-30-24-49;1-32(2)13-15-34-36(31-47)38(53-24-12-8-6-10-18-46-21-27-51-28-22-46)30-39-41(34)44(49)42-40(54-39)29-37(35(43(42)48)16-14-33(3)4)52-23-11-7-5-9-17-45-19-25-50-26-20-45;1-30(2)11-13-32-34(29-45)36(51-22-10-6-8-16-44-19-25-49-26-20-44)28-37-39(32)42(47)40-38(52-37)27-35(33(41(40)46)14-12-31(3)4)50-21-9-5-7-15-43-17-23-48-24-18-43;1-26(2)7-9-28-30(25-41)32(47-18-6-12-40-15-21-45-22-16-40)24-33-35(28)38(43)36-34(48-33)23-31(29(37(36)42)10-8-27(3)4)46-17-5-11-39-13-19-44-20-14-39/h17-18,33-34,51-52H,5-16,19-32,35H2,1-4H3;13-14,29-30,47-48H,5-12,15-28,31H2,1-4H3;11-12,27-28,45-46H,5-10,13-26,29H2,1-4H3;7-8,23-24,41-42H,5-6,9-22,25H2,1-4H3
InChIKeyRJXSOJBZFSIOFQ-UHFFFAOYSA-N
MW2939.90 g/mol
LogP29.26
Rot. Bonds80

About 1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(6-morpholin-4-ylhexoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(8-morpholin-4-yloctoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(5-morpholin-4-ylpentoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(3-morpholin-4-ylpropoxy)xanthen-9-one

1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(6-morpholin-4-ylhexoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(8-morpholin-4-yloctoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(5-morpholin-4-ylpentoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(3-morpholin-4-ylpropoxy)xanthen-9-one (PubChem CID 160647105) has the molecular formula C172H248N8O32 and a molecular weight of 2939.90 g/mol. Its IUPAC name is 1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(6-morpholin-4-ylhexoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(8-morpholin-4-yloctoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(5-morpholin-4-ylpentoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(3-morpholin-4-ylpropoxy)xanthen-9-one.

Molecular Properties

Compound Name1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(6-morpholin-4-ylhexoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(8-morpholin-4-yloctoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(5-morpholin-4-ylpentoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(3-morpholin-4-ylpropoxy)xanthen-9-one
PubChem CID160647105
Molecular FormulaC172H248N8O32
Molecular Weight2939.90 g/mol
Exact Mass2937.80
IUPAC Name1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(6-morpholin-4-ylhexoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(8-morpholin-4-yloctoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(5-morpholin-4-ylpentoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(3-morpholin-4-ylpropoxy)xanthen-9-one
SMILESCC(C)=CCc1c(OCCCCCCCCN2CCOCC2)cc2oc3cc(OCCCCCCCCN4CCOCC4)c(CO)c(CC=C(C)C)c3c(=O)c2c1O.CC(C)=CCc1c(OCCCCCCN2CCOCC2)cc2oc3cc(OCCCCCCN4CCOCC4)c(CO)c(CC=C(C)C)c3c(=O)c2c1O.CC(C)=CCc1c(OCCCCCN2CCOCC2)cc2oc3cc(OCCCCCN4CCOCC4)c(CO)c(CC=C(C)C)c3c(=O)c2c1O.CC(C)=CCc1c(OCCCN2CCOCC2)cc2oc3cc(OCCCN4CCOCC4)c(CO)c(CC=C(C)C)c3c(=O)c2c1O
InChIInChI=1S/C48H72N2O8.C44H64N2O8.C42H60N2O8.C38H52N2O8/c1-36(2)17-19-38-40(35-51)42(57-28-16-12-8-6-10-14-22-50-25-31-55-32-26-50)34-43-45(38)48(53)46-44(58-43)33-41(39(47(46)52)20-18-37(3)4)56-27-15-11-7-5-9-13-21-49-23-29-54-30-24-49;1-32(2)13-15-34-36(31-47)38(53-24-12-8-6-10-18-46-21-27-51-28-22-46)30-39-41(34)44(49)42-40(54-39)29-37(35(43(42)48)16-14-33(3)4)52-23-11-7-5-9-17-45-19-25-50-26-20-45;1-30(2)11-13-32-34(29-45)36(51-22-10-6-8-16-44-19-25-49-26-20-44)28-37-39(32)42(47)40-38(52-37)27-35(33(41(40)46)14-12-31(3)4)50-21-9-5-7-15-43-17-23-48-24-18-43;1-26(2)7-9-28-30(25-41)32(47-18-6-12-40-15-21-45-22-16-40)24-33-35(28)38(43)36-34(48-33)23-31(29(37(36)42)10-8-27(3)4)46-17-5-11-39-13-19-44-20-14-39/h17-18,33-34,51-52H,5-16,19-32,35H2,1-4H3;13-14,29-30,47-48H,5-12,15-28,31H2,1-4H3;11-12,27-28,45-46H,5-10,13-26,29H2,1-4H3;7-8,23-24,41-42H,5-6,9-22,25H2,1-4H3
InChIKeyRJXSOJBZFSIOFQ-UHFFFAOYSA-N
XLogP29.26
TPSA456.28 Ų
H-Bond Donors8
H-Bond Acceptors40
Rotatable Bonds80
Heavy Atoms212
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002939.90
LogP ≤ 529.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(6-morpholin-4-ylhexoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(8-morpholin-4-yloctoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(5-morpholin-4-ylpentoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(3-morpholin-4-ylpropoxy)xanthen-9-one with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(6-morpholin-4-ylhexoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(8-morpholin-4-yloctoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(5-morpholin-4-ylpentoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(3-morpholin-4-ylpropoxy)xanthen-9-one?
The IUPAC name of 1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(6-morpholin-4-ylhexoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(8-morpholin-4-yloctoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(5-morpholin-4-ylpentoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(3-morpholin-4-ylpropoxy)xanthen-9-one (CID 160647105) is 1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(6-morpholin-4-ylhexoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(8-morpholin-4-yloctoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(5-morpholin-4-ylpentoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(3-morpholin-4-ylpropoxy)xanthen-9-one.
What is the SMILES notation for 1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(6-morpholin-4-ylhexoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(8-morpholin-4-yloctoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(5-morpholin-4-ylpentoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(3-morpholin-4-ylpropoxy)xanthen-9-one?
The canonical SMILES for 1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(6-morpholin-4-ylhexoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(8-morpholin-4-yloctoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(5-morpholin-4-ylpentoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(3-morpholin-4-ylpropoxy)xanthen-9-one is CC(C)=CCc1c(OCCCCCCCCN2CCOCC2)cc2oc3cc(OCCCCCCCCN4CCOCC4)c(CO)c(CC=C(C)C)c3c(=O)c2c1O.CC(C)=CCc1c(OCCCCCCN2CCOCC2)cc2oc3cc(OCCCCCCN4CCOCC4)c(CO)c(CC=C(C)C)c3c(=O)c2c1O.CC(C)=CCc1c(OCCCCCN2CCOCC2)cc2oc3cc(OCCCCCN4CCOCC4)c(CO)c(CC=C(C)C)c3c(=O)c2c1O.CC(C)=CCc1c(OCCCN2CCOCC2)cc2oc3cc(OCCCN4CCOCC4)c(CO)c(CC=C(C)C)c3c(=O)c2c1O.
What is the InChIKey of 1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(6-morpholin-4-ylhexoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(8-morpholin-4-yloctoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(5-morpholin-4-ylpentoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(3-morpholin-4-ylpropoxy)xanthen-9-one?
The InChIKey is RJXSOJBZFSIOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H72N2O8.C44H64N2O8.C42H60N2O8.C38H52N2O8/c1-36(2)17-19-38-40(35-51)42(57-28-16-12-8-6-10-14-22-50-25-31-55-32-26-50)34-43-45(38)48(53)46-44(58-43)33-41(39(47(46)52)20-18-37(3)4)56-27-15-11-7-5-9-13-21-49-23-29-54-30-24-49;1-32(2)13-15-34-36(31-47)38(53-24-12-8-6-10-18-46-21-27-51-28-22-46)30-39-41(34)44(49)42-40(54-39)29-37(35(43(42)48)16-14-33(3)4)52-23-11-7-5-9-17-45-19-25-50-26-20-45;1-30(2)11-13-32-34(29-45)36(51-22-10-6-8-16-44-19-25-49-26-20-44)28-37-39(32)42(47)40-38(52-37)27-35(33(41(40)46)14-12-31(3)4)50-21-9-5-7-15-43-17-23-48-24-18-43;1-26(2)7-9-28-30(25-41)32(47-18-6-12-40-15-21-45-22-16-40)24-33-35(28)38(43)36-34(48-33)23-31(29(37(36)42)10-8-27(3)4)46-17-5-11-39-13-19-44-20-14-39/h17-18,33-34,51-52H,5-16,19-32,35H2,1-4H3;13-14,29-30,47-48H,5-12,15-28,31H2,1-4H3;11-12,27-28,45-46H,5-10,13-26,29H2,1-4H3;7-8,23-24,41-42H,5-6,9-22,25H2,1-4H3.
What are the key properties of 1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(6-morpholin-4-ylhexoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(8-morpholin-4-yloctoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(5-morpholin-4-ylpentoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(3-morpholin-4-ylpropoxy)xanthen-9-one?
1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(6-morpholin-4-ylhexoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(8-morpholin-4-yloctoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(5-morpholin-4-ylpentoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(3-morpholin-4-ylpropoxy)xanthen-9-one has a molecular weight of 2939.90 g/mol, XLogP of 29.26, 80 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(6-morpholin-4-ylhexoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(8-morpholin-4-yloctoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(5-morpholin-4-ylpentoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(3-morpholin-4-ylpropoxy)xanthen-9-one is sourced from PubChem (CID 160647105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).