6-(4-aminobutoxy)-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3-pentoxyxanthen-9-one;3,6-bis[4-(diethylamino)butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;2-[4-[6-[4-(1,3-dioxoisoindol-2-yl)butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutyl]isoindole-1,3-dione;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-piperidin-1-ylbutoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-pyrrolidin-1-ylbutoxy)xanthen-9-one;8-[8-hydroxy-2-(hydroxymethyl)-6-(8-iminononoxy)-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyoctanimidamide

C244H328N12O40 — CID 158682111

IUPAC6-(4-aminobutoxy)-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3-pentoxyxanthen-9-one;3,6-bis[4-(diethylamino)butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;2-[4-[6-[4-(1,3-dioxoisoindol-2-yl)butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutyl]isoindole-1,3-dione;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-piperidin-1-ylbutoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-pyrrolidin-1-ylbutoxy)xanthen-9-one;8-[8-hydroxy-2-(hydroxymethyl)-6-(8-iminononoxy)-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyoctanimidamide
SMILESCC(C)=CCc1c(OCCCCN2C(=O)c3ccccc3C2=O)cc2oc3cc(OCCCCN4C(=O)c5ccccc5C4=O)c(CO)c(CC=C(C)C)c3c(=O)c2c1O.CC(C)=CCc1c(OCCCCN2CCCC2)cc2oc3cc(OCCCCN4CCCC4)c(CO)c(CC=C(C)C)c3c(=O)c2c1O.CC(C)=CCc1c(OCCCCN2CCCCC2)cc2oc3cc(OCCCCN4CCCCC4)c(CO)c(CC=C(C)C)c3c(=O)c2c1O.CCCCCOc1cc2oc3cc(OCCCCN)c(CO)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C.CCN(CC)CCCCOc1cc2oc3cc(OCCCCN(CC)CC)c(CO)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C.[H]/N=C(\N)CCCCCCCOc1cc2oc3cc(OCCCCCCC/C(C)=N/[H])c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1CO
InChIInChI=1S/C48H48N2O10.C42H60N2O6.C41H59N3O6.C40H56N2O6.C40H60N2O6.C33H45NO6/c1-28(2)17-19-30-36(27-51)38(59-24-12-10-22-50-47(56)33-15-7-8-16-34(33)48(50)57)26-39-41(30)44(53)42-40(60-39)25-37(35(43(42)52)20-18-29(3)4)58-23-11-9-21-49-45(54)31-13-5-6-14-32(31)46(49)55;1-30(2)15-17-32-34(29-45)36(49-26-14-12-24-44-21-9-6-10-22-44)28-37-39(32)42(47)40-38(50-37)27-35(33(41(40)46)18-16-31(3)4)48-25-13-11-23-43-19-7-5-8-20-43;1-27(2)18-20-30-32(26-45)34(49-23-15-11-7-9-13-17-37(43)44)25-35-38(30)41(47)39-36(50-35)24-33(31(40(39)46)21-19-28(3)4)48-22-14-10-6-8-12-16-29(5)42;1-28(2)13-15-30-32(27-43)34(47-24-12-10-22-42-19-7-8-20-42)26-35-37(30)40(45)38-36(48-35)25-33(31(39(38)44)16-14-29(3)4)46-23-11-9-21-41-17-5-6-18-41;1-9-41(10-2)21-13-15-23-46-33-25-36-38(39(44)31(33)20-18-29(7)8)40(45)37-30(19-17-28(5)6)32(27-43)34(26-35(37)48-36)47-24-16-14-22-42(11-3)12-4;1-6-7-9-16-38-26-18-29-31(32(36)24(26)14-12-22(4)5)33(37)30-23(13-11-21(2)3)25(20-35)27(19-28(30)40-29)39-17-10-8-15-34/h5-8,13-18,25-26,51-52H,9-12,19-24,27H2,1-4H3;15-16,27-28,45-46H,5-14,17-26,29H2,1-4H3;18-19,24-25,42,45-46H,6-17,20-23,26H2,1-5H3,(H3,43,44);13-14,25-26,43-44H,5-12,15-24,27H2,1-4H3;17-18,25-26,43-44H,9-16,19-24,27H2,1-8H3;11-12,18-19,35-36H,6-10,13-17,20,34H2,1-5H3/b;;42-29+;;;
InChIKeyIFGNDLWKQZJREM-LAXDGPSZSA-N
MW4069.35 g/mol
LogP48.78
Rot. Bonds110

About 6-(4-aminobutoxy)-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3-pentoxyxanthen-9-one;3,6-bis[4-(diethylamino)butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;2-[4-[6-[4-(1,3-dioxoisoindol-2-yl)butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutyl]isoindole-1,3-dione;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-piperidin-1-ylbutoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-pyrrolidin-1-ylbutoxy)xanthen-9-one;8-[8-hydroxy-2-(hydroxymethyl)-6-(8-iminononoxy)-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyoctanimidamide

6-(4-aminobutoxy)-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3-pentoxyxanthen-9-one;3,6-bis[4-(diethylamino)butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;2-[4-[6-[4-(1,3-dioxoisoindol-2-yl)butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutyl]isoindole-1,3-dione;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-piperidin-1-ylbutoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-pyrrolidin-1-ylbutoxy)xanthen-9-one;8-[8-hydroxy-2-(hydroxymethyl)-6-(8-iminononoxy)-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyoctanimidamide (PubChem CID 158682111) has the molecular formula C244H328N12O40 and a molecular weight of 4069.35 g/mol. Its IUPAC name is 6-(4-aminobutoxy)-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3-pentoxyxanthen-9-one;3,6-bis[4-(diethylamino)butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;2-[4-[6-[4-(1,3-dioxoisoindol-2-yl)butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutyl]isoindole-1,3-dione;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-piperidin-1-ylbutoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-pyrrolidin-1-ylbutoxy)xanthen-9-one;8-[8-hydroxy-2-(hydroxymethyl)-6-(8-iminononoxy)-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyoctanimidamide.

Molecular Properties

Compound Name6-(4-aminobutoxy)-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3-pentoxyxanthen-9-one;3,6-bis[4-(diethylamino)butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;2-[4-[6-[4-(1,3-dioxoisoindol-2-yl)butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutyl]isoindole-1,3-dione;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-piperidin-1-ylbutoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-pyrrolidin-1-ylbutoxy)xanthen-9-one;8-[8-hydroxy-2-(hydroxymethyl)-6-(8-iminononoxy)-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyoctanimidamide
PubChem CID158682111
Molecular FormulaC244H328N12O40
Molecular Weight4069.35 g/mol
Exact Mass4066.40
IUPAC Name6-(4-aminobutoxy)-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3-pentoxyxanthen-9-one;3,6-bis[4-(diethylamino)butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;2-[4-[6-[4-(1,3-dioxoisoindol-2-yl)butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutyl]isoindole-1,3-dione;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-piperidin-1-ylbutoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-pyrrolidin-1-ylbutoxy)xanthen-9-one;8-[8-hydroxy-2-(hydroxymethyl)-6-(8-iminononoxy)-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyoctanimidamide
SMILESCC(C)=CCc1c(OCCCCN2C(=O)c3ccccc3C2=O)cc2oc3cc(OCCCCN4C(=O)c5ccccc5C4=O)c(CO)c(CC=C(C)C)c3c(=O)c2c1O.CC(C)=CCc1c(OCCCCN2CCCC2)cc2oc3cc(OCCCCN4CCCC4)c(CO)c(CC=C(C)C)c3c(=O)c2c1O.CC(C)=CCc1c(OCCCCN2CCCCC2)cc2oc3cc(OCCCCN4CCCCC4)c(CO)c(CC=C(C)C)c3c(=O)c2c1O.CCCCCOc1cc2oc3cc(OCCCCN)c(CO)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C.CCN(CC)CCCCOc1cc2oc3cc(OCCCCN(CC)CC)c(CO)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C.[H]/N=C(\N)CCCCCCCOc1cc2oc3cc(OCCCCCCC/C(C)=N/[H])c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1CO
InChIInChI=1S/C48H48N2O10.C42H60N2O6.C41H59N3O6.C40H56N2O6.C40H60N2O6.C33H45NO6/c1-28(2)17-19-30-36(27-51)38(59-24-12-10-22-50-47(56)33-15-7-8-16-34(33)48(50)57)26-39-41(30)44(53)42-40(60-39)25-37(35(43(42)52)20-18-29(3)4)58-23-11-9-21-49-45(54)31-13-5-6-14-32(31)46(49)55;1-30(2)15-17-32-34(29-45)36(49-26-14-12-24-44-21-9-6-10-22-44)28-37-39(32)42(47)40-38(50-37)27-35(33(41(40)46)18-16-31(3)4)48-25-13-11-23-43-19-7-5-8-20-43;1-27(2)18-20-30-32(26-45)34(49-23-15-11-7-9-13-17-37(43)44)25-35-38(30)41(47)39-36(50-35)24-33(31(40(39)46)21-19-28(3)4)48-22-14-10-6-8-12-16-29(5)42;1-28(2)13-15-30-32(27-43)34(47-24-12-10-22-42-19-7-8-20-42)26-35-37(30)40(45)38-36(48-35)25-33(31(39(38)44)16-14-29(3)4)46-23-11-9-21-41-17-5-6-18-41;1-9-41(10-2)21-13-15-23-46-33-25-36-38(39(44)31(33)20-18-29(7)8)40(45)37-30(19-17-28(5)6)32(27-43)34(26-35(37)48-36)47-24-16-14-22-42(11-3)12-4;1-6-7-9-16-38-26-18-29-31(32(36)24(26)14-12-22(4)5)33(37)30-23(13-11-21(2)3)25(20-35)27(19-28(30)40-29)39-17-10-8-15-34/h5-8,13-18,25-26,51-52H,9-12,19-24,27H2,1-4H3;15-16,27-28,45-46H,5-14,17-26,29H2,1-4H3;18-19,24-25,42,45-46H,6-17,20-23,26H2,1-5H3,(H3,43,44);13-14,25-26,43-44H,5-12,15-24,27H2,1-4H3;17-18,25-26,43-44H,9-16,19-24,27H2,1-8H3;11-12,18-19,35-36H,6-10,13-17,20,34H2,1-5H3/b;;42-29+;;;
InChIKeyIFGNDLWKQZJREM-LAXDGPSZSA-N
XLogP48.78
TPSA728.72 Ų
H-Bond Donors16
H-Bond Acceptors49
Rotatable Bonds110
Heavy Atoms296
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004069.35
LogP ≤ 548.78
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 6-(4-aminobutoxy)-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3-pentoxyxanthen-9-one;3,6-bis[4-(diethylamino)butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;2-[4-[6-[4-(1,3-dioxoisoindol-2-yl)butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutyl]isoindole-1,3-dione;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-piperidin-1-ylbutoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-pyrrolidin-1-ylbutoxy)xanthen-9-one;8-[8-hydroxy-2-(hydroxymethyl)-6-(8-iminononoxy)-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyoctanimidamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(4-aminobutoxy)-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3-pentoxyxanthen-9-one;3,6-bis[4-(diethylamino)butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;2-[4-[6-[4-(1,3-dioxoisoindol-2-yl)butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutyl]isoindole-1,3-dione;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-piperidin-1-ylbutoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-pyrrolidin-1-ylbutoxy)xanthen-9-one;8-[8-hydroxy-2-(hydroxymethyl)-6-(8-iminononoxy)-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyoctanimidamide?
The IUPAC name of 6-(4-aminobutoxy)-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3-pentoxyxanthen-9-one;3,6-bis[4-(diethylamino)butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;2-[4-[6-[4-(1,3-dioxoisoindol-2-yl)butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutyl]isoindole-1,3-dione;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-piperidin-1-ylbutoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-pyrrolidin-1-ylbutoxy)xanthen-9-one;8-[8-hydroxy-2-(hydroxymethyl)-6-(8-iminononoxy)-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyoctanimidamide (CID 158682111) is 6-(4-aminobutoxy)-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3-pentoxyxanthen-9-one;3,6-bis[4-(diethylamino)butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;2-[4-[6-[4-(1,3-dioxoisoindol-2-yl)butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutyl]isoindole-1,3-dione;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-piperidin-1-ylbutoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-pyrrolidin-1-ylbutoxy)xanthen-9-one;8-[8-hydroxy-2-(hydroxymethyl)-6-(8-iminononoxy)-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyoctanimidamide.
What is the SMILES notation for 6-(4-aminobutoxy)-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3-pentoxyxanthen-9-one;3,6-bis[4-(diethylamino)butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;2-[4-[6-[4-(1,3-dioxoisoindol-2-yl)butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutyl]isoindole-1,3-dione;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-piperidin-1-ylbutoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-pyrrolidin-1-ylbutoxy)xanthen-9-one;8-[8-hydroxy-2-(hydroxymethyl)-6-(8-iminononoxy)-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyoctanimidamide?
The canonical SMILES for 6-(4-aminobutoxy)-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3-pentoxyxanthen-9-one;3,6-bis[4-(diethylamino)butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;2-[4-[6-[4-(1,3-dioxoisoindol-2-yl)butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutyl]isoindole-1,3-dione;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-piperidin-1-ylbutoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-pyrrolidin-1-ylbutoxy)xanthen-9-one;8-[8-hydroxy-2-(hydroxymethyl)-6-(8-iminononoxy)-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyoctanimidamide is CC(C)=CCc1c(OCCCCN2C(=O)c3ccccc3C2=O)cc2oc3cc(OCCCCN4C(=O)c5ccccc5C4=O)c(CO)c(CC=C(C)C)c3c(=O)c2c1O.CC(C)=CCc1c(OCCCCN2CCCC2)cc2oc3cc(OCCCCN4CCCC4)c(CO)c(CC=C(C)C)c3c(=O)c2c1O.CC(C)=CCc1c(OCCCCN2CCCCC2)cc2oc3cc(OCCCCN4CCCCC4)c(CO)c(CC=C(C)C)c3c(=O)c2c1O.CCCCCOc1cc2oc3cc(OCCCCN)c(CO)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C.CCN(CC)CCCCOc1cc2oc3cc(OCCCCN(CC)CC)c(CO)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C.[H]/N=C(\N)CCCCCCCOc1cc2oc3cc(OCCCCCCC/C(C)=N/[H])c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1CO.
What is the InChIKey of 6-(4-aminobutoxy)-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3-pentoxyxanthen-9-one;3,6-bis[4-(diethylamino)butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;2-[4-[6-[4-(1,3-dioxoisoindol-2-yl)butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutyl]isoindole-1,3-dione;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-piperidin-1-ylbutoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-pyrrolidin-1-ylbutoxy)xanthen-9-one;8-[8-hydroxy-2-(hydroxymethyl)-6-(8-iminononoxy)-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyoctanimidamide?
The InChIKey is IFGNDLWKQZJREM-LAXDGPSZSA-N. The full InChI is InChI=1S/C48H48N2O10.C42H60N2O6.C41H59N3O6.C40H56N2O6.C40H60N2O6.C33H45NO6/c1-28(2)17-19-30-36(27-51)38(59-24-12-10-22-50-47(56)33-15-7-8-16-34(33)48(50)57)26-39-41(30)44(53)42-40(60-39)25-37(35(43(42)52)20-18-29(3)4)58-23-11-9-21-49-45(54)31-13-5-6-14-32(31)46(49)55;1-30(2)15-17-32-34(29-45)36(49-26-14-12-24-44-21-9-6-10-22-44)28-37-39(32)42(47)40-38(50-37)27-35(33(41(40)46)18-16-31(3)4)48-25-13-11-23-43-19-7-5-8-20-43;1-27(2)18-20-30-32(26-45)34(49-23-15-11-7-9-13-17-37(43)44)25-35-38(30)41(47)39-36(50-35)24-33(31(40(39)46)21-19-28(3)4)48-22-14-10-6-8-12-16-29(5)42;1-28(2)13-15-30-32(27-43)34(47-24-12-10-22-42-19-7-8-20-42)26-35-37(30)40(45)38-36(48-35)25-33(31(39(38)44)16-14-29(3)4)46-23-11-9-21-41-17-5-6-18-41;1-9-41(10-2)21-13-15-23-46-33-25-36-38(39(44)31(33)20-18-29(7)8)40(45)37-30(19-17-28(5)6)32(27-43)34(26-35(37)48-36)47-24-16-14-22-42(11-3)12-4;1-6-7-9-16-38-26-18-29-31(32(36)24(26)14-12-22(4)5)33(37)30-23(13-11-21(2)3)25(20-35)27(19-28(30)40-29)39-17-10-8-15-34/h5-8,13-18,25-26,51-52H,9-12,19-24,27H2,1-4H3;15-16,27-28,45-46H,5-14,17-26,29H2,1-4H3;18-19,24-25,42,45-46H,6-17,20-23,26H2,1-5H3,(H3,43,44);13-14,25-26,43-44H,5-12,15-24,27H2,1-4H3;17-18,25-26,43-44H,9-16,19-24,27H2,1-8H3;11-12,18-19,35-36H,6-10,13-17,20,34H2,1-5H3/b;;42-29+;;;.
What are the key properties of 6-(4-aminobutoxy)-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3-pentoxyxanthen-9-one;3,6-bis[4-(diethylamino)butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;2-[4-[6-[4-(1,3-dioxoisoindol-2-yl)butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutyl]isoindole-1,3-dione;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-piperidin-1-ylbutoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-pyrrolidin-1-ylbutoxy)xanthen-9-one;8-[8-hydroxy-2-(hydroxymethyl)-6-(8-iminononoxy)-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyoctanimidamide?
6-(4-aminobutoxy)-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3-pentoxyxanthen-9-one;3,6-bis[4-(diethylamino)butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;2-[4-[6-[4-(1,3-dioxoisoindol-2-yl)butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutyl]isoindole-1,3-dione;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-piperidin-1-ylbutoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-pyrrolidin-1-ylbutoxy)xanthen-9-one;8-[8-hydroxy-2-(hydroxymethyl)-6-(8-iminononoxy)-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyoctanimidamide has a molecular weight of 4069.35 g/mol, XLogP of 48.78, 110 rotatable bonds, 16 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aminobutoxy)-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3-pentoxyxanthen-9-one;3,6-bis[4-(diethylamino)butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;2-[4-[6-[4-(1,3-dioxoisoindol-2-yl)butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutyl]isoindole-1,3-dione;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-piperidin-1-ylbutoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(4-pyrrolidin-1-ylbutoxy)xanthen-9-one;8-[8-hydroxy-2-(hydroxymethyl)-6-(8-iminononoxy)-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyoctanimidamide is sourced from PubChem (CID 158682111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).