12-[2-[3-[[(6R)-6-carboxy-9-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,9-dioxononanoyl]amino]propoxy]ethoxy]-8-oxododecanoic acid;16-[2-[3-[[(6R)-6-carboxy-9-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,9-dioxononanoyl]amino]propoxy]ethoxy]-12-oxohexadecanoic acid;14-[2-[3-[[(6R)-6-carboxy-9-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,9-dioxononanoyl]amino]propoxy]ethoxy]-10-oxotetradecanoic acid;12-[2-[2-[7-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,7-dioxoheptoxy]ethoxy]ethylamino]-12-oxododecanoic acid

C138H244N12O45 — CID 159019118

IUPAC12-[2-[3-[[(6R)-6-carboxy-9-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,9-dioxononanoyl]amino]propoxy]ethoxy]-8-oxododecanoic acid;16-[2-[3-[[(6R)-6-carboxy-9-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,9-dioxononanoyl]amino]propoxy]ethoxy]-12-oxohexadecanoic acid;14-[2-[3-[[(6R)-6-carboxy-9-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,9-dioxononanoyl]amino]propoxy]ethoxy]-10-oxotetradecanoic acid;12-[2-[2-[7-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,7-dioxoheptoxy]ethoxy]ethylamino]-12-oxododecanoic acid
SMILESCN[C@@H](CCCCNC(=O)CCC(=O)CCCOCCOCCNC(=O)CCCCCCCCCCC(=O)O)C(=O)O.CN[C@@H](CCCCNC(=O)CC[C@H](CC(=O)CCC(=O)NCCCOCCOCCCCC(=O)CCCCCCC(=O)O)C(=O)O)C(=O)O.CN[C@@H](CCCCNC(=O)CC[C@H](CC(=O)CCC(=O)NCCCOCCOCCCCC(=O)CCCCCCCCC(=O)O)C(=O)O)C(=O)O.CN[C@@H](CCCCNC(=O)CC[C@H](CC(=O)CCC(=O)NCCCOCCOCCCCC(=O)CCCCCCCCCCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C38H67N3O12.C36H63N3O12.C34H59N3O12.C30H55N3O9/c1-39-33(38(50)51)17-10-12-23-40-34(44)21-19-30(37(48)49)29-32(43)20-22-35(45)41-24-14-26-53-28-27-52-25-13-11-16-31(42)15-8-6-4-2-3-5-7-9-18-36(46)47;1-37-31(36(48)49)15-8-10-21-38-32(42)19-17-28(35(46)47)27-30(41)18-20-33(43)39-22-12-24-51-26-25-50-23-11-9-14-29(40)13-6-4-2-3-5-7-16-34(44)45;1-35-29(34(46)47)13-6-8-19-36-30(40)17-15-26(33(44)45)25-28(39)16-18-31(41)37-20-10-22-49-24-23-48-21-9-7-12-27(38)11-4-2-3-5-14-32(42)43;1-31-26(30(39)40)14-10-11-19-32-28(36)18-17-25(34)13-12-21-41-23-24-42-22-20-33-27(35)15-8-6-4-2-3-5-7-9-16-29(37)38/h30,33,39H,2-29H2,1H3,(H,40,44)(H,41,45)(H,46,47)(H,48,49)(H,50,51);28,31,37H,2-27H2,1H3,(H,38,42)(H,39,43)(H,44,45)(H,46,47)(H,48,49);26,29,35H,2-25H2,1H3,(H,36,40)(H,37,41)(H,42,43)(H,44,45)(H,46,47);26,31H,2-24H2,1H3,(H,32,36)(H,33,35)(H,37,38)(H,39,40)/t30-,33+;28-,31+;26-,29+;26-/m1110/s1
InChIKeyJTLSTCYXOZKHPI-VFQPDKGFSA-N
MW2791.51 g/mol
LogP14.16
Rot. Bonds142

About 12-[2-[3-[[(6R)-6-carboxy-9-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,9-dioxononanoyl]amino]propoxy]ethoxy]-8-oxododecanoic acid;16-[2-[3-[[(6R)-6-carboxy-9-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,9-dioxononanoyl]amino]propoxy]ethoxy]-12-oxohexadecanoic acid;14-[2-[3-[[(6R)-6-carboxy-9-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,9-dioxononanoyl]amino]propoxy]ethoxy]-10-oxotetradecanoic acid;12-[2-[2-[7-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,7-dioxoheptoxy]ethoxy]ethylamino]-12-oxododecanoic acid

12-[2-[3-[[(6R)-6-carboxy-9-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,9-dioxononanoyl]amino]propoxy]ethoxy]-8-oxododecanoic acid;16-[2-[3-[[(6R)-6-carboxy-9-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,9-dioxononanoyl]amino]propoxy]ethoxy]-12-oxohexadecanoic acid;14-[2-[3-[[(6R)-6-carboxy-9-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,9-dioxononanoyl]amino]propoxy]ethoxy]-10-oxotetradecanoic acid;12-[2-[2-[7-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,7-dioxoheptoxy]ethoxy]ethylamino]-12-oxododecanoic acid (PubChem CID 159019118) has the molecular formula C138H244N12O45 and a molecular weight of 2791.51 g/mol. Its IUPAC name is 12-[2-[3-[[(6R)-6-carboxy-9-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,9-dioxononanoyl]amino]propoxy]ethoxy]-8-oxododecanoic acid;16-[2-[3-[[(6R)-6-carboxy-9-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,9-dioxononanoyl]amino]propoxy]ethoxy]-12-oxohexadecanoic acid;14-[2-[3-[[(6R)-6-carboxy-9-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,9-dioxononanoyl]amino]propoxy]ethoxy]-10-oxotetradecanoic acid;12-[2-[2-[7-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,7-dioxoheptoxy]ethoxy]ethylamino]-12-oxododecanoic acid.

Molecular Properties

Compound Name12-[2-[3-[[(6R)-6-carboxy-9-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,9-dioxononanoyl]amino]propoxy]ethoxy]-8-oxododecanoic acid;16-[2-[3-[[(6R)-6-carboxy-9-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,9-dioxononanoyl]amino]propoxy]ethoxy]-12-oxohexadecanoic acid;14-[2-[3-[[(6R)-6-carboxy-9-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,9-dioxononanoyl]amino]propoxy]ethoxy]-10-oxotetradecanoic acid;12-[2-[2-[7-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,7-dioxoheptoxy]ethoxy]ethylamino]-12-oxododecanoic acid
PubChem CID159019118
Molecular FormulaC138H244N12O45
Molecular Weight2791.51 g/mol
Exact Mass2789.72
IUPAC Name12-[2-[3-[[(6R)-6-carboxy-9-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,9-dioxononanoyl]amino]propoxy]ethoxy]-8-oxododecanoic acid;16-[2-[3-[[(6R)-6-carboxy-9-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,9-dioxononanoyl]amino]propoxy]ethoxy]-12-oxohexadecanoic acid;14-[2-[3-[[(6R)-6-carboxy-9-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,9-dioxononanoyl]amino]propoxy]ethoxy]-10-oxotetradecanoic acid;12-[2-[2-[7-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,7-dioxoheptoxy]ethoxy]ethylamino]-12-oxododecanoic acid
SMILESCN[C@@H](CCCCNC(=O)CCC(=O)CCCOCCOCCNC(=O)CCCCCCCCCCC(=O)O)C(=O)O.CN[C@@H](CCCCNC(=O)CC[C@H](CC(=O)CCC(=O)NCCCOCCOCCCCC(=O)CCCCCCC(=O)O)C(=O)O)C(=O)O.CN[C@@H](CCCCNC(=O)CC[C@H](CC(=O)CCC(=O)NCCCOCCOCCCCC(=O)CCCCCCCCC(=O)O)C(=O)O)C(=O)O.CN[C@@H](CCCCNC(=O)CC[C@H](CC(=O)CCC(=O)NCCCOCCOCCCCC(=O)CCCCCCCCCCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C38H67N3O12.C36H63N3O12.C34H59N3O12.C30H55N3O9/c1-39-33(38(50)51)17-10-12-23-40-34(44)21-19-30(37(48)49)29-32(43)20-22-35(45)41-24-14-26-53-28-27-52-25-13-11-16-31(42)15-8-6-4-2-3-5-7-9-18-36(46)47;1-37-31(36(48)49)15-8-10-21-38-32(42)19-17-28(35(46)47)27-30(41)18-20-33(43)39-22-12-24-51-26-25-50-23-11-9-14-29(40)13-6-4-2-3-5-7-16-34(44)45;1-35-29(34(46)47)13-6-8-19-36-30(40)17-15-26(33(44)45)25-28(39)16-18-31(41)37-20-10-22-49-24-23-48-21-9-7-12-27(38)11-4-2-3-5-14-32(42)43;1-31-26(30(39)40)14-10-11-19-32-28(36)18-17-25(34)13-12-21-41-23-24-42-22-20-33-27(35)15-8-6-4-2-3-5-7-9-16-29(37)38/h30,33,39H,2-29H2,1H3,(H,40,44)(H,41,45)(H,46,47)(H,48,49)(H,50,51);28,31,37H,2-27H2,1H3,(H,38,42)(H,39,43)(H,44,45)(H,46,47)(H,48,49);26,29,35H,2-25H2,1H3,(H,36,40)(H,37,41)(H,42,43)(H,44,45)(H,46,47);26,31H,2-24H2,1H3,(H,32,36)(H,33,35)(H,37,38)(H,39,40)/t30-,33+;28-,31+;26-,29+;26-/m1110/s1
InChIKeyJTLSTCYXOZKHPI-VFQPDKGFSA-N
XLogP14.16
TPSA884.55 Ų
H-Bond Donors23
H-Bond Acceptors38
Rotatable Bonds142
Heavy Atoms195
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002791.51
LogP ≤ 514.16
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

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

Analyze 12-[2-[3-[[(6R)-6-carboxy-9-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,9-dioxononanoyl]amino]propoxy]ethoxy]-8-oxododecanoic acid;16-[2-[3-[[(6R)-6-carboxy-9-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,9-dioxononanoyl]amino]propoxy]ethoxy]-12-oxohexadecanoic acid;14-[2-[3-[[(6R)-6-carboxy-9-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,9-dioxononanoyl]amino]propoxy]ethoxy]-10-oxotetradecanoic acid;12-[2-[2-[7-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,7-dioxoheptoxy]ethoxy]ethylamino]-12-oxododecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

13-[2-[2-[2-[(5R)-5-carboxy-8-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-3,8-dioxooctoxy]ethoxy]ethoxy]ethoxy]-10-oxotridecanoic acid
CID 159055504
19-[2-[2-[[(6R)-6-carboxy-9-[[(5S)-5-carboxyhexyl]amino]-4,9-dioxononanoyl]amino]ethoxy]ethoxy]-16-oxononadecanoic acid
CID 161485622
(2R)-2-[3-[2-(2-methoxyethoxy)ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid;(2S)-2-(methylamino)-6-[[2-[2-(4-oxohexoxy)ethoxy]acetyl]amino]hexanoic acid
CID 160773259
CID 160997132
CID 160997132
10-[3-[2-[2-[3-[[4-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-10-oxodecanoic acid;methanamine
CID 90691199
20-[2-[2-[8-[[(5S)-5-carboxyhexyl]amino]-5,8-dioxooctoxy]ethoxy]ethoxy]-16-oxoicosanoic acid
CID 148745233
(2R)-2-[6-[2-[2-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-3-oxohexyl]-4-oxohenicosanedioic acid;molecular hydrogen
CID 159697900
(2R,7S)-7-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-2-[3-[[(5S)-7-hydroxy-5-(methylamino)-6-oxoheptyl]amino]-3-oxopropyl]-4-oxooctanedioic acid
CID 147961054
10-[3-[2-[3-[[4-[[(1S)-1-carboxy-4-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4-oxobutyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]propylamino]-10-oxodecanoic acid
CID 59476985
21-[2-[2-[[(6R)-6-carboxy-4,9-dioxodecanoyl]amino]ethoxy]ethoxy]-18-oxohenicosanoic acid;19-[2-[2-[[(6R)-6-carboxy-4,9-dioxodecanoyl]amino]ethoxy]ethoxy]-16-oxononadecanoic acid;23-[2-[2-[[(6R)-6-carboxy-4,9-dioxodecanoyl]amino]ethoxy]ethoxy]-20-oxotricosanoic acid;16-[2-[2-[5-[(4R)-4-carboxy-2,7-dioxooctoxy]-4-oxopentoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid;20-[2-[2-[5-[(4R)-4-carboxy-2,7-dioxooctoxy]-4-oxopentoxy]ethoxy]ethylamino]-20-oxoicosanoic acid;18-[2-[2-[5-[(4R)-4-carboxy-2,7-dioxooctoxy]-4-oxopentoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid
CID 159521370
(2R)-2-[3-[2-[2-[2-[2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxotricosanedioic acid;tris((methyldisulfanyl)methane)
CID 158100253
19-[2-[2-[[(6R)-6-carboxy-4,9-dioxodecanoyl]amino]ethoxy]ethoxy]-16-oxononadecanoic acid;23-[2-[2-[[(6R)-6-carboxy-4,9-dioxodecanoyl]amino]ethoxy]ethoxy]-20-oxotricosanoic acid;20-[3-[2-[2-[3-[[(6R)-6-carboxy-4,9-dioxodecanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-20-oxoicosanoic acid;21-[2-[2-[2-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-18-oxohenicosanoic acid;19-[2-[2-[2-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-16-oxononadecanoic acid;16-[2-[2-[5-[(4R)-4-carboxy-2,7-dioxooctoxy]-4-oxopentoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid;20-[2-[2-[5-[(4R)-4-carboxy-2,7-dioxooctoxy]-4-oxopentoxy]ethoxy]ethylamino]-20-oxoicosanoic acid
CID 159889101

Frequently Asked Questions

What is the IUPAC name of 12-[2-[3-[[(6R)-6-carboxy-9-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,9-dioxononanoyl]amino]propoxy]ethoxy]-8-oxododecanoic acid;16-[2-[3-[[(6R)-6-carboxy-9-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,9-dioxononanoyl]amino]propoxy]ethoxy]-12-oxohexadecanoic acid;14-[2-[3-[[(6R)-6-carboxy-9-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,9-dioxononanoyl]amino]propoxy]ethoxy]-10-oxotetradecanoic acid;12-[2-[2-[7-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,7-dioxoheptoxy]ethoxy]ethylamino]-12-oxododecanoic acid?
The IUPAC name of 12-[2-[3-[[(6R)-6-carboxy-9-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,9-dioxononanoyl]amino]propoxy]ethoxy]-8-oxododecanoic acid;16-[2-[3-[[(6R)-6-carboxy-9-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,9-dioxononanoyl]amino]propoxy]ethoxy]-12-oxohexadecanoic acid;14-[2-[3-[[(6R)-6-carboxy-9-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,9-dioxononanoyl]amino]propoxy]ethoxy]-10-oxotetradecanoic acid;12-[2-[2-[7-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,7-dioxoheptoxy]ethoxy]ethylamino]-12-oxododecanoic acid (CID 159019118) is 12-[2-[3-[[(6R)-6-carboxy-9-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,9-dioxononanoyl]amino]propoxy]ethoxy]-8-oxododecanoic acid;16-[2-[3-[[(6R)-6-carboxy-9-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,9-dioxononanoyl]amino]propoxy]ethoxy]-12-oxohexadecanoic acid;14-[2-[3-[[(6R)-6-carboxy-9-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,9-dioxononanoyl]amino]propoxy]ethoxy]-10-oxotetradecanoic acid;12-[2-[2-[7-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,7-dioxoheptoxy]ethoxy]ethylamino]-12-oxododecanoic acid.
What is the SMILES notation for 12-[2-[3-[[(6R)-6-carboxy-9-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,9-dioxononanoyl]amino]propoxy]ethoxy]-8-oxododecanoic acid;16-[2-[3-[[(6R)-6-carboxy-9-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,9-dioxononanoyl]amino]propoxy]ethoxy]-12-oxohexadecanoic acid;14-[2-[3-[[(6R)-6-carboxy-9-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,9-dioxononanoyl]amino]propoxy]ethoxy]-10-oxotetradecanoic acid;12-[2-[2-[7-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,7-dioxoheptoxy]ethoxy]ethylamino]-12-oxododecanoic acid?
The canonical SMILES for 12-[2-[3-[[(6R)-6-carboxy-9-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,9-dioxononanoyl]amino]propoxy]ethoxy]-8-oxododecanoic acid;16-[2-[3-[[(6R)-6-carboxy-9-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,9-dioxononanoyl]amino]propoxy]ethoxy]-12-oxohexadecanoic acid;14-[2-[3-[[(6R)-6-carboxy-9-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,9-dioxononanoyl]amino]propoxy]ethoxy]-10-oxotetradecanoic acid;12-[2-[2-[7-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,7-dioxoheptoxy]ethoxy]ethylamino]-12-oxododecanoic acid is CN[C@@H](CCCCNC(=O)CCC(=O)CCCOCCOCCNC(=O)CCCCCCCCCCC(=O)O)C(=O)O.CN[C@@H](CCCCNC(=O)CC[C@H](CC(=O)CCC(=O)NCCCOCCOCCCCC(=O)CCCCCCC(=O)O)C(=O)O)C(=O)O.CN[C@@H](CCCCNC(=O)CC[C@H](CC(=O)CCC(=O)NCCCOCCOCCCCC(=O)CCCCCCCCC(=O)O)C(=O)O)C(=O)O.CN[C@@H](CCCCNC(=O)CC[C@H](CC(=O)CCC(=O)NCCCOCCOCCCCC(=O)CCCCCCCCCCC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 12-[2-[3-[[(6R)-6-carboxy-9-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,9-dioxononanoyl]amino]propoxy]ethoxy]-8-oxododecanoic acid;16-[2-[3-[[(6R)-6-carboxy-9-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,9-dioxononanoyl]amino]propoxy]ethoxy]-12-oxohexadecanoic acid;14-[2-[3-[[(6R)-6-carboxy-9-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,9-dioxononanoyl]amino]propoxy]ethoxy]-10-oxotetradecanoic acid;12-[2-[2-[7-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,7-dioxoheptoxy]ethoxy]ethylamino]-12-oxododecanoic acid?
The InChIKey is JTLSTCYXOZKHPI-VFQPDKGFSA-N. The full InChI is InChI=1S/C38H67N3O12.C36H63N3O12.C34H59N3O12.C30H55N3O9/c1-39-33(38(50)51)17-10-12-23-40-34(44)21-19-30(37(48)49)29-32(43)20-22-35(45)41-24-14-26-53-28-27-52-25-13-11-16-31(42)15-8-6-4-2-3-5-7-9-18-36(46)47;1-37-31(36(48)49)15-8-10-21-38-32(42)19-17-28(35(46)47)27-30(41)18-20-33(43)39-22-12-24-51-26-25-50-23-11-9-14-29(40)13-6-4-2-3-5-7-16-34(44)45;1-35-29(34(46)47)13-6-8-19-36-30(40)17-15-26(33(44)45)25-28(39)16-18-31(41)37-20-10-22-49-24-23-48-21-9-7-12-27(38)11-4-2-3-5-14-32(42)43;1-31-26(30(39)40)14-10-11-19-32-28(36)18-17-25(34)13-12-21-41-23-24-42-22-20-33-27(35)15-8-6-4-2-3-5-7-9-16-29(37)38/h30,33,39H,2-29H2,1H3,(H,40,44)(H,41,45)(H,46,47)(H,48,49)(H,50,51);28,31,37H,2-27H2,1H3,(H,38,42)(H,39,43)(H,44,45)(H,46,47)(H,48,49);26,29,35H,2-25H2,1H3,(H,36,40)(H,37,41)(H,42,43)(H,44,45)(H,46,47);26,31H,2-24H2,1H3,(H,32,36)(H,33,35)(H,37,38)(H,39,40)/t30-,33+;28-,31+;26-,29+;26-/m1110/s1.
What are the key properties of 12-[2-[3-[[(6R)-6-carboxy-9-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,9-dioxononanoyl]amino]propoxy]ethoxy]-8-oxododecanoic acid;16-[2-[3-[[(6R)-6-carboxy-9-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,9-dioxononanoyl]amino]propoxy]ethoxy]-12-oxohexadecanoic acid;14-[2-[3-[[(6R)-6-carboxy-9-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,9-dioxononanoyl]amino]propoxy]ethoxy]-10-oxotetradecanoic acid;12-[2-[2-[7-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,7-dioxoheptoxy]ethoxy]ethylamino]-12-oxododecanoic acid?
12-[2-[3-[[(6R)-6-carboxy-9-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,9-dioxononanoyl]amino]propoxy]ethoxy]-8-oxododecanoic acid;16-[2-[3-[[(6R)-6-carboxy-9-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,9-dioxononanoyl]amino]propoxy]ethoxy]-12-oxohexadecanoic acid;14-[2-[3-[[(6R)-6-carboxy-9-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,9-dioxononanoyl]amino]propoxy]ethoxy]-10-oxotetradecanoic acid;12-[2-[2-[7-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,7-dioxoheptoxy]ethoxy]ethylamino]-12-oxododecanoic acid has a molecular weight of 2791.51 g/mol, XLogP of 14.16, 142 rotatable bonds, 23 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[2-[3-[[(6R)-6-carboxy-9-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,9-dioxononanoyl]amino]propoxy]ethoxy]-8-oxododecanoic acid;16-[2-[3-[[(6R)-6-carboxy-9-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,9-dioxononanoyl]amino]propoxy]ethoxy]-12-oxohexadecanoic acid;14-[2-[3-[[(6R)-6-carboxy-9-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,9-dioxononanoyl]amino]propoxy]ethoxy]-10-oxotetradecanoic acid;12-[2-[2-[7-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,7-dioxoheptoxy]ethoxy]ethylamino]-12-oxododecanoic acid is sourced from PubChem (CID 159019118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).