6-[4-(4-aminopiperidin-1-yl)butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3-[4-(4-methylpiperidin-1-yl)butoxy]xanthen-9-one;3,6-bis[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;3,6-bis[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-3,6-bis[4-(4-hydroxypiperidin-1-yl)butoxy]-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis[4-(4-methylpiperidin-1-yl)butoxy]xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3-(4-piperidin-1-ylbutoxy)-6-(4-thiomorpholin-4-ylbutoxy)xanthen-9-one

C262H387N19O38S — CID 160580910

IUPAC6-[4-(4-aminopiperidin-1-yl)butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3-[4-(4-methylpiperidin-1-yl)butoxy]xanthen-9-one;3,6-bis[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;3,6-bis[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-3,6-bis[4-(4-hydroxypiperidin-1-yl)butoxy]-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis[4-(4-methylpiperidin-1-yl)butoxy]xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3-(4-piperidin-1-ylbutoxy)-6-(4-thiomorpholin-4-ylbutoxy)xanthen-9-one
SMILESCC(C)=CCc1c(OCCCCN2CCC(C)CC2)cc2oc3cc(OCCCCN4CCC(C)CC4)c(CO)c(CC=C(C)C)c3c(=O)c2c1O.CC(C)=CCc1c(OCCCCN2CCC(C)CC2)cc2oc3cc(OCCCCN4CCC(N)CC4)c(CO)c(CC=C(C)C)c3c(=O)c2c1O.CC(C)=CCc1c(OCCCCN2CCC(O)CC2)cc2oc3cc(OCCCCN4CCC(O)CC4)c(CO)c(CC=C(C)C)c3c(=O)c2c1O.CC(C)=CCc1c(OCCCCN2CCCCC2)cc2oc3cc(OCCCCN4CCSCC4)c(CO)c(CC=C(C)C)c3c(=O)c2c1O.CC(C)=CCc1c(OCCCCN2CCN(CCN(C)C)CC2)cc2oc3cc(OCCCCN4CCN(CCN(C)C)CC4)c(CO)c(CC=C(C)C)c3c(=O)c2c1O.CC(C)=CCc1c(OCCCCN2CC[C@@H](N(C)C)C2)cc2oc3cc(OCCCCN4CC[C@@H](N(C)C)C4)c(CO)c(CC=C(C)C)c3c(=O)c2c1O
InChIInChI=1S/C48H76N6O6.C44H66N4O6.C44H64N2O6.C43H63N3O6.C42H60N2O8.C41H58N2O6S/c1-36(2)13-15-38-40(35-55)42(59-32-12-10-18-52-25-29-54(30-26-52)22-20-50(7)8)34-43-45(38)48(57)46-44(60-43)33-41(39(47(46)56)16-14-37(3)4)58-31-11-9-17-51-23-27-53(28-24-51)21-19-49(5)6;1-30(2)13-15-34-36(29-49)38(53-24-12-10-20-48-22-18-33(28-48)46(7)8)26-39-41(34)44(51)42-40(54-39)25-37(35(43(42)50)16-14-31(3)4)52-23-11-9-19-47-21-17-32(27-47)45(5)6;1-30(2)11-13-34-36(29-47)38(51-26-10-8-20-46-23-17-33(6)18-24-46)28-39-41(34)44(49)42-40(52-39)27-37(35(43(42)48)14-12-31(3)4)50-25-9-7-19-45-21-15-32(5)16-22-45;1-29(2)10-12-33-35(28-47)37(51-25-9-7-19-46-22-16-32(44)17-23-46)27-38-40(33)43(49)41-39(52-38)26-36(34(42(41)48)13-11-30(3)4)50-24-8-6-18-45-20-14-31(5)15-21-45;1-28(2)9-11-32-34(27-45)36(51-24-8-6-18-44-21-15-31(47)16-22-44)26-37-39(32)42(49)40-38(52-37)25-35(33(41(40)48)12-10-29(3)4)50-23-7-5-17-43-19-13-30(46)14-20-43;1-29(2)12-14-31-33(28-44)35(48-23-11-9-19-43-20-24-50-25-21-43)27-36-38(31)41(46)39-37(49-36)26-34(32(40(39)45)15-13-30(3)4)47-22-10-8-18-42-16-6-5-7-17-42/h13-14,33-34,55-56H,9-12,15-32,35H2,1-8H3;13-14,25-26,32-33,49-50H,9-12,15-24,27-29H2,1-8H3;11-12,27-28,32-33,47-48H,7-10,13-26,29H2,1-6H3;10-11,26-27,31-32,47-48H,6-9,12-25,28,44H2,1-5H3;9-10,25-26,30-31,45-48H,5-8,11-24,27H2,1-4H3;12-13,26-27,44-45H,5-11,14-25,28H2,1-4H3/t;32-,33-;;;;/m.1..../s1
InChIKeyRBTQIVQHHOGLBM-HPPXMOJOSA-N
MW4443.14 g/mol
LogP43.57
Rot. Bonds110

About 6-[4-(4-aminopiperidin-1-yl)butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3-[4-(4-methylpiperidin-1-yl)butoxy]xanthen-9-one;3,6-bis[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;3,6-bis[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-3,6-bis[4-(4-hydroxypiperidin-1-yl)butoxy]-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis[4-(4-methylpiperidin-1-yl)butoxy]xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3-(4-piperidin-1-ylbutoxy)-6-(4-thiomorpholin-4-ylbutoxy)xanthen-9-one

6-[4-(4-aminopiperidin-1-yl)butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3-[4-(4-methylpiperidin-1-yl)butoxy]xanthen-9-one;3,6-bis[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;3,6-bis[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-3,6-bis[4-(4-hydroxypiperidin-1-yl)butoxy]-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis[4-(4-methylpiperidin-1-yl)butoxy]xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3-(4-piperidin-1-ylbutoxy)-6-(4-thiomorpholin-4-ylbutoxy)xanthen-9-one (PubChem CID 160580910) has the molecular formula C262H387N19O38S and a molecular weight of 4443.14 g/mol. Its IUPAC name is 6-[4-(4-aminopiperidin-1-yl)butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3-[4-(4-methylpiperidin-1-yl)butoxy]xanthen-9-one;3,6-bis[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;3,6-bis[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-3,6-bis[4-(4-hydroxypiperidin-1-yl)butoxy]-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis[4-(4-methylpiperidin-1-yl)butoxy]xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3-(4-piperidin-1-ylbutoxy)-6-(4-thiomorpholin-4-ylbutoxy)xanthen-9-one.

Molecular Properties

Compound Name6-[4-(4-aminopiperidin-1-yl)butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3-[4-(4-methylpiperidin-1-yl)butoxy]xanthen-9-one;3,6-bis[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;3,6-bis[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-3,6-bis[4-(4-hydroxypiperidin-1-yl)butoxy]-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis[4-(4-methylpiperidin-1-yl)butoxy]xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3-(4-piperidin-1-ylbutoxy)-6-(4-thiomorpholin-4-ylbutoxy)xanthen-9-one
PubChem CID160580910
Molecular FormulaC262H387N19O38S
Molecular Weight4443.14 g/mol
Exact Mass4439.87
IUPAC Name6-[4-(4-aminopiperidin-1-yl)butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3-[4-(4-methylpiperidin-1-yl)butoxy]xanthen-9-one;3,6-bis[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;3,6-bis[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-3,6-bis[4-(4-hydroxypiperidin-1-yl)butoxy]-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis[4-(4-methylpiperidin-1-yl)butoxy]xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3-(4-piperidin-1-ylbutoxy)-6-(4-thiomorpholin-4-ylbutoxy)xanthen-9-one
SMILESCC(C)=CCc1c(OCCCCN2CCC(C)CC2)cc2oc3cc(OCCCCN4CCC(C)CC4)c(CO)c(CC=C(C)C)c3c(=O)c2c1O.CC(C)=CCc1c(OCCCCN2CCC(C)CC2)cc2oc3cc(OCCCCN4CCC(N)CC4)c(CO)c(CC=C(C)C)c3c(=O)c2c1O.CC(C)=CCc1c(OCCCCN2CCC(O)CC2)cc2oc3cc(OCCCCN4CCC(O)CC4)c(CO)c(CC=C(C)C)c3c(=O)c2c1O.CC(C)=CCc1c(OCCCCN2CCCCC2)cc2oc3cc(OCCCCN4CCSCC4)c(CO)c(CC=C(C)C)c3c(=O)c2c1O.CC(C)=CCc1c(OCCCCN2CCN(CCN(C)C)CC2)cc2oc3cc(OCCCCN4CCN(CCN(C)C)CC4)c(CO)c(CC=C(C)C)c3c(=O)c2c1O.CC(C)=CCc1c(OCCCCN2CC[C@@H](N(C)C)C2)cc2oc3cc(OCCCCN4CC[C@@H](N(C)C)C4)c(CO)c(CC=C(C)C)c3c(=O)c2c1O
InChIInChI=1S/C48H76N6O6.C44H66N4O6.C44H64N2O6.C43H63N3O6.C42H60N2O8.C41H58N2O6S/c1-36(2)13-15-38-40(35-55)42(59-32-12-10-18-52-25-29-54(30-26-52)22-20-50(7)8)34-43-45(38)48(57)46-44(60-43)33-41(39(47(46)56)16-14-37(3)4)58-31-11-9-17-51-23-27-53(28-24-51)21-19-49(5)6;1-30(2)13-15-34-36(29-49)38(53-24-12-10-20-48-22-18-33(28-48)46(7)8)26-39-41(34)44(51)42-40(54-39)25-37(35(43(42)50)16-14-31(3)4)52-23-11-9-19-47-21-17-32(27-47)45(5)6;1-30(2)11-13-34-36(29-47)38(51-26-10-8-20-46-23-17-33(6)18-24-46)28-39-41(34)44(49)42-40(52-39)27-37(35(43(42)48)14-12-31(3)4)50-25-9-7-19-45-21-15-32(5)16-22-45;1-29(2)10-12-33-35(28-47)37(51-25-9-7-19-46-22-16-32(44)17-23-46)27-38-40(33)43(49)41-39(52-38)26-36(34(42(41)48)13-11-30(3)4)50-24-8-6-18-45-20-14-31(5)15-21-45;1-28(2)9-11-32-34(27-45)36(51-24-8-6-18-44-21-15-31(47)16-22-44)26-37-39(32)42(49)40-38(52-37)25-35(33(41(40)48)12-10-29(3)4)50-23-7-5-17-43-19-13-30(46)14-20-43;1-29(2)12-14-31-33(28-44)35(48-23-11-9-19-43-20-24-50-25-21-43)27-36-38(31)41(46)39-37(49-36)26-34(32(40(39)45)15-13-30(3)4)47-22-10-8-18-42-16-6-5-7-17-42/h13-14,33-34,55-56H,9-12,15-32,35H2,1-8H3;13-14,25-26,32-33,49-50H,9-12,15-24,27-29H2,1-8H3;11-12,27-28,32-33,47-48H,7-10,13-26,29H2,1-6H3;10-11,26-27,31-32,47-48H,6-9,12-25,28,44H2,1-5H3;9-10,25-26,30-31,45-48H,5-8,11-24,27H2,1-4H3;12-13,26-27,44-45H,5-11,14-25,28H2,1-4H3/t;32-,33-;;;;/m.1..../s1
InChIKeyRBTQIVQHHOGLBM-HPPXMOJOSA-N
XLogP43.57
TPSA659.58 Ų
H-Bond Donors15
H-Bond Acceptors58
Rotatable Bonds110
Heavy Atoms320
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004443.14
LogP ≤ 543.57
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1058

Analyze 6-[4-(4-aminopiperidin-1-yl)butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3-[4-(4-methylpiperidin-1-yl)butoxy]xanthen-9-one;3,6-bis[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;3,6-bis[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-3,6-bis[4-(4-hydroxypiperidin-1-yl)butoxy]-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis[4-(4-methylpiperidin-1-yl)butoxy]xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3-(4-piperidin-1-ylbutoxy)-6-(4-thiomorpholin-4-ylbutoxy)xanthen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-aminopiperidin-1-yl)butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3-[4-(4-methylpiperidin-1-yl)butoxy]xanthen-9-one;3,6-bis[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;3,6-bis[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-3,6-bis[4-(4-hydroxypiperidin-1-yl)butoxy]-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis[4-(4-methylpiperidin-1-yl)butoxy]xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3-(4-piperidin-1-ylbutoxy)-6-(4-thiomorpholin-4-ylbutoxy)xanthen-9-one?
The IUPAC name of 6-[4-(4-aminopiperidin-1-yl)butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3-[4-(4-methylpiperidin-1-yl)butoxy]xanthen-9-one;3,6-bis[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;3,6-bis[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-3,6-bis[4-(4-hydroxypiperidin-1-yl)butoxy]-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis[4-(4-methylpiperidin-1-yl)butoxy]xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3-(4-piperidin-1-ylbutoxy)-6-(4-thiomorpholin-4-ylbutoxy)xanthen-9-one (CID 160580910) is 6-[4-(4-aminopiperidin-1-yl)butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3-[4-(4-methylpiperidin-1-yl)butoxy]xanthen-9-one;3,6-bis[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;3,6-bis[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-3,6-bis[4-(4-hydroxypiperidin-1-yl)butoxy]-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis[4-(4-methylpiperidin-1-yl)butoxy]xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3-(4-piperidin-1-ylbutoxy)-6-(4-thiomorpholin-4-ylbutoxy)xanthen-9-one.
What is the SMILES notation for 6-[4-(4-aminopiperidin-1-yl)butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3-[4-(4-methylpiperidin-1-yl)butoxy]xanthen-9-one;3,6-bis[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;3,6-bis[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-3,6-bis[4-(4-hydroxypiperidin-1-yl)butoxy]-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis[4-(4-methylpiperidin-1-yl)butoxy]xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3-(4-piperidin-1-ylbutoxy)-6-(4-thiomorpholin-4-ylbutoxy)xanthen-9-one?
The canonical SMILES for 6-[4-(4-aminopiperidin-1-yl)butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3-[4-(4-methylpiperidin-1-yl)butoxy]xanthen-9-one;3,6-bis[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;3,6-bis[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-3,6-bis[4-(4-hydroxypiperidin-1-yl)butoxy]-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis[4-(4-methylpiperidin-1-yl)butoxy]xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3-(4-piperidin-1-ylbutoxy)-6-(4-thiomorpholin-4-ylbutoxy)xanthen-9-one is CC(C)=CCc1c(OCCCCN2CCC(C)CC2)cc2oc3cc(OCCCCN4CCC(C)CC4)c(CO)c(CC=C(C)C)c3c(=O)c2c1O.CC(C)=CCc1c(OCCCCN2CCC(C)CC2)cc2oc3cc(OCCCCN4CCC(N)CC4)c(CO)c(CC=C(C)C)c3c(=O)c2c1O.CC(C)=CCc1c(OCCCCN2CCC(O)CC2)cc2oc3cc(OCCCCN4CCC(O)CC4)c(CO)c(CC=C(C)C)c3c(=O)c2c1O.CC(C)=CCc1c(OCCCCN2CCCCC2)cc2oc3cc(OCCCCN4CCSCC4)c(CO)c(CC=C(C)C)c3c(=O)c2c1O.CC(C)=CCc1c(OCCCCN2CCN(CCN(C)C)CC2)cc2oc3cc(OCCCCN4CCN(CCN(C)C)CC4)c(CO)c(CC=C(C)C)c3c(=O)c2c1O.CC(C)=CCc1c(OCCCCN2CC[C@@H](N(C)C)C2)cc2oc3cc(OCCCCN4CC[C@@H](N(C)C)C4)c(CO)c(CC=C(C)C)c3c(=O)c2c1O.
What is the InChIKey of 6-[4-(4-aminopiperidin-1-yl)butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3-[4-(4-methylpiperidin-1-yl)butoxy]xanthen-9-one;3,6-bis[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;3,6-bis[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-3,6-bis[4-(4-hydroxypiperidin-1-yl)butoxy]-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis[4-(4-methylpiperidin-1-yl)butoxy]xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3-(4-piperidin-1-ylbutoxy)-6-(4-thiomorpholin-4-ylbutoxy)xanthen-9-one?
The InChIKey is RBTQIVQHHOGLBM-HPPXMOJOSA-N. The full InChI is InChI=1S/C48H76N6O6.C44H66N4O6.C44H64N2O6.C43H63N3O6.C42H60N2O8.C41H58N2O6S/c1-36(2)13-15-38-40(35-55)42(59-32-12-10-18-52-25-29-54(30-26-52)22-20-50(7)8)34-43-45(38)48(57)46-44(60-43)33-41(39(47(46)56)16-14-37(3)4)58-31-11-9-17-51-23-27-53(28-24-51)21-19-49(5)6;1-30(2)13-15-34-36(29-49)38(53-24-12-10-20-48-22-18-33(28-48)46(7)8)26-39-41(34)44(51)42-40(54-39)25-37(35(43(42)50)16-14-31(3)4)52-23-11-9-19-47-21-17-32(27-47)45(5)6;1-30(2)11-13-34-36(29-47)38(51-26-10-8-20-46-23-17-33(6)18-24-46)28-39-41(34)44(49)42-40(52-39)27-37(35(43(42)48)14-12-31(3)4)50-25-9-7-19-45-21-15-32(5)16-22-45;1-29(2)10-12-33-35(28-47)37(51-25-9-7-19-46-22-16-32(44)17-23-46)27-38-40(33)43(49)41-39(52-38)26-36(34(42(41)48)13-11-30(3)4)50-24-8-6-18-45-20-14-31(5)15-21-45;1-28(2)9-11-32-34(27-45)36(51-24-8-6-18-44-21-15-31(47)16-22-44)26-37-39(32)42(49)40-38(52-37)25-35(33(41(40)48)12-10-29(3)4)50-23-7-5-17-43-19-13-30(46)14-20-43;1-29(2)12-14-31-33(28-44)35(48-23-11-9-19-43-20-24-50-25-21-43)27-36-38(31)41(46)39-37(49-36)26-34(32(40(39)45)15-13-30(3)4)47-22-10-8-18-42-16-6-5-7-17-42/h13-14,33-34,55-56H,9-12,15-32,35H2,1-8H3;13-14,25-26,32-33,49-50H,9-12,15-24,27-29H2,1-8H3;11-12,27-28,32-33,47-48H,7-10,13-26,29H2,1-6H3;10-11,26-27,31-32,47-48H,6-9,12-25,28,44H2,1-5H3;9-10,25-26,30-31,45-48H,5-8,11-24,27H2,1-4H3;12-13,26-27,44-45H,5-11,14-25,28H2,1-4H3/t;32-,33-;;;;/m.1..../s1.
What are the key properties of 6-[4-(4-aminopiperidin-1-yl)butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3-[4-(4-methylpiperidin-1-yl)butoxy]xanthen-9-one;3,6-bis[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;3,6-bis[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-3,6-bis[4-(4-hydroxypiperidin-1-yl)butoxy]-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis[4-(4-methylpiperidin-1-yl)butoxy]xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3-(4-piperidin-1-ylbutoxy)-6-(4-thiomorpholin-4-ylbutoxy)xanthen-9-one?
6-[4-(4-aminopiperidin-1-yl)butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3-[4-(4-methylpiperidin-1-yl)butoxy]xanthen-9-one;3,6-bis[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;3,6-bis[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-3,6-bis[4-(4-hydroxypiperidin-1-yl)butoxy]-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis[4-(4-methylpiperidin-1-yl)butoxy]xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3-(4-piperidin-1-ylbutoxy)-6-(4-thiomorpholin-4-ylbutoxy)xanthen-9-one has a molecular weight of 4443.14 g/mol, XLogP of 43.57, 110 rotatable bonds, 15 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-aminopiperidin-1-yl)butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3-[4-(4-methylpiperidin-1-yl)butoxy]xanthen-9-one;3,6-bis[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;3,6-bis[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]butoxy]-1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-3,6-bis[4-(4-hydroxypiperidin-1-yl)butoxy]-2,8-bis(3-methylbut-2-enyl)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis[4-(4-methylpiperidin-1-yl)butoxy]xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3-(4-piperidin-1-ylbutoxy)-6-(4-thiomorpholin-4-ylbutoxy)xanthen-9-one is sourced from PubChem (CID 160580910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).