(2S,3S,4S,5S,6R)-2-(2-aminoethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol;benzyl 4-[[2,9-dioxo-9-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]nonyl]-[2-oxo-2-[[6-oxo-9-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonyl]amino]ethyl]amino]-4-oxobutanoate;9-[[2-(5-carboxypentylamino)-2-oxoethyl]-(4-oxo-4-phenylmethoxybutanoyl)amino]-8-oxononanoic acid

C81H128N6O34 — CID 158023430

About (2S,3S,4S,5S,6R)-2-(2-aminoethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol;benzyl 4-[[2,9-dioxo-9-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]nonyl]-[2-oxo-2-[[6-oxo-9-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonyl]amino]ethyl]amino]-4-oxobutanoate;9-[[2-(5-carboxypentylamino)-2-oxoethyl]-(4-oxo-4-phenylmethoxybutanoyl)amino]-8-oxononanoic acid

(2S,3S,4S,5S,6R)-2-(2-aminoethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol;benzyl 4-[[2,9-dioxo-9-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]nonyl]-[2-oxo-2-[[6-oxo-9-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonyl]amino]ethyl]amino]-4-oxobutanoate;9-[[2-(5-carboxypentylamino)-2-oxoethyl]-(4-oxo-4-phenylmethoxybutanoyl)amino]-8-oxononanoic acid (PubChem CID 158023430) has the molecular formula C81H128N6O34 and a molecular weight of 1729.92 g/mol. Its IUPAC name is (2S,3S,4S,5S,6R)-2-(2-aminoethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol;benzyl 4-[[2,9-dioxo-9-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]nonyl]-[2-oxo-2-[[6-oxo-9-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonyl]amino]ethyl]amino]-4-oxobutanoate;9-[[2-(5-carboxypentylamino)-2-oxoethyl]-(4-oxo-4-phenylmethoxybutanoyl)amino]-8-oxononanoic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5S,6R)-2-(2-aminoethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol;benzyl 4-[[2,9-dioxo-9-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]nonyl]-[2-oxo-2-[[6-oxo-9-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonyl]amino]ethyl]amino]-4-oxobutanoate;9-[[2-(5-carboxypentylamino)-2-oxoethyl]-(4-oxo-4-phenylmethoxybutanoyl)amino]-8-oxononanoic acid
• PubChem CID: 158023430
• Molecular Formula: C81H128N6O34
• Molecular Weight: 1729.92 g/mol
• Exact Mass: 1728.85
• IUPAC Name: (2S,3S,4S,5S,6R)-2-(2-aminoethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol;benzyl 4-[[2,9-dioxo-9-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]nonyl]-[2-oxo-2-[[6-oxo-9-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonyl]amino]ethyl]amino]-4-oxobutanoate;9-[[2-(5-carboxypentylamino)-2-oxoethyl]-(4-oxo-4-phenylmethoxybutanoyl)amino]-8-oxononanoic acid
• SMILES: NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.O=C(CCCCCNC(=O)CN(CC(=O)CCCCCCC(=O)NCCOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)CCC(=O)OCc1ccccc1)CCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.O=C(O)CCCCCCC(=O)CN(CC(=O)NCCCCCC(=O)O)C(=O)CCC(=O)OCc1ccccc1
• InChI: InChI=1S/C45H71N3O19.C28H40N2O9.C8H17NO6/c49-26-32-38(57)40(59)42(61)44(66-32)63-22-11-16-30(51)14-8-4-10-20-46-35(54)25-48(36(55)18-19-37(56)65-28-29-12-5-3-6-13-29)24-31(52)15-7-1-2-9-17-34(53)47-21-23-64-45-43(62)41(60)39(58)33(27-50)67-45;31-23(13-7-1-2-8-14-26(34)35)19-30(20-24(32)29-18-10-4-9-15-27(36)37)25(33)16-17-28(38)39-21-22-11-5-3-6-12-22;9-1-2-14-8-7(13)6(12)5(11)4(3-10)15-8/h3,5-6,12-13,32-33,38-45,49-50,57-62H,1-2,4,7-11,14-28H2,(H,46,54)(H,47,53);3,5-6,11-12H,1-2,4,7-10,13-21H2,(H,29,32)(H,34,35)(H,36,37);4-8,10-13H,1-3,9H2/t32-,33-,38-,39-,40+,41+,42+,43+,44+,45?;;4-,5-,6+,7+,8+/m1.1/s1
• InChIKey: FGICWNJFSOKMFU-NXPMRIIUSA-N
• XLogP: -2.12
• TPSA: 630.49 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 33
• Rotatable Bonds: 59
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1729.92
LogP ≤ 5	-2.12
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,6R)-2-(2-aminoethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol;benzyl 4-[[2,9-dioxo-9-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]nonyl]-[2-oxo-2-[[6-oxo-9-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonyl]amino]ethyl]amino]-4-oxobutanoate;9-[[2-(5-carboxypentylamino)-2-oxoethyl]-(4-oxo-4-phenylmethoxybutanoyl)amino]-8-oxononanoic acid?

The IUPAC name of (2S,3S,4S,5S,6R)-2-(2-aminoethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol;benzyl 4-[[2,9-dioxo-9-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]nonyl]-[2-oxo-2-[[6-oxo-9-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonyl]amino]ethyl]amino]-4-oxobutanoate;9-[[2-(5-carboxypentylamino)-2-oxoethyl]-(4-oxo-4-phenylmethoxybutanoyl)amino]-8-oxononanoic acid (CID 158023430) is (2S,3S,4S,5S,6R)-2-(2-aminoethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol;benzyl 4-[[2,9-dioxo-9-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]nonyl]-[2-oxo-2-[[6-oxo-9-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonyl]amino]ethyl]amino]-4-oxobutanoate;9-[[2-(5-carboxypentylamino)-2-oxoethyl]-(4-oxo-4-phenylmethoxybutanoyl)amino]-8-oxononanoic acid.

What is the SMILES notation for (2S,3S,4S,5S,6R)-2-(2-aminoethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol;benzyl 4-[[2,9-dioxo-9-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]nonyl]-[2-oxo-2-[[6-oxo-9-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonyl]amino]ethyl]amino]-4-oxobutanoate;9-[[2-(5-carboxypentylamino)-2-oxoethyl]-(4-oxo-4-phenylmethoxybutanoyl)amino]-8-oxononanoic acid?

The canonical SMILES for (2S,3S,4S,5S,6R)-2-(2-aminoethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol;benzyl 4-[[2,9-dioxo-9-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]nonyl]-[2-oxo-2-[[6-oxo-9-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonyl]amino]ethyl]amino]-4-oxobutanoate;9-[[2-(5-carboxypentylamino)-2-oxoethyl]-(4-oxo-4-phenylmethoxybutanoyl)amino]-8-oxononanoic acid is NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.O=C(CCCCCNC(=O)CN(CC(=O)CCCCCCC(=O)NCCOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)CCC(=O)OCc1ccccc1)CCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.O=C(O)CCCCCCC(=O)CN(CC(=O)NCCCCCC(=O)O)C(=O)CCC(=O)OCc1ccccc1.

What is the InChIKey of (2S,3S,4S,5S,6R)-2-(2-aminoethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol;benzyl 4-[[2,9-dioxo-9-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]nonyl]-[2-oxo-2-[[6-oxo-9-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonyl]amino]ethyl]amino]-4-oxobutanoate;9-[[2-(5-carboxypentylamino)-2-oxoethyl]-(4-oxo-4-phenylmethoxybutanoyl)amino]-8-oxononanoic acid?

The InChIKey is FGICWNJFSOKMFU-NXPMRIIUSA-N. The full InChI is InChI=1S/C45H71N3O19.C28H40N2O9.C8H17NO6/c49-26-32-38(57)40(59)42(61)44(66-32)63-22-11-16-30(51)14-8-4-10-20-46-35(54)25-48(36(55)18-19-37(56)65-28-29-12-5-3-6-13-29)24-31(52)15-7-1-2-9-17-34(53)47-21-23-64-45-43(62)41(60)39(58)33(27-50)67-45;31-23(13-7-1-2-8-14-26(34)35)19-30(20-24(32)29-18-10-4-9-15-27(36)37)25(33)16-17-28(38)39-21-22-11-5-3-6-12-22;9-1-2-14-8-7(13)6(12)5(11)4(3-10)15-8/h3,5-6,12-13,32-33,38-45,49-50,57-62H,1-2,4,7-11,14-28H2,(H,46,54)(H,47,53);3,5-6,11-12H,1-2,4,7-10,13-21H2,(H,29,32)(H,34,35)(H,36,37);4-8,10-13H,1-3,9H2/t32-,33-,38-,39-,40+,41+,42+,43+,44+,45?;;4-,5-,6+,7+,8+/m1.1/s1.

What are the key properties of (2S,3S,4S,5S,6R)-2-(2-aminoethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol;benzyl 4-[[2,9-dioxo-9-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]nonyl]-[2-oxo-2-[[6-oxo-9-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonyl]amino]ethyl]amino]-4-oxobutanoate;9-[[2-(5-carboxypentylamino)-2-oxoethyl]-(4-oxo-4-phenylmethoxybutanoyl)amino]-8-oxononanoic acid?

(2S,3S,4S,5S,6R)-2-(2-aminoethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol;benzyl 4-[[2,9-dioxo-9-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]nonyl]-[2-oxo-2-[[6-oxo-9-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonyl]amino]ethyl]amino]-4-oxobutanoate;9-[[2-(5-carboxypentylamino)-2-oxoethyl]-(4-oxo-4-phenylmethoxybutanoyl)amino]-8-oxononanoic acid has a molecular weight of 1729.92 g/mol, XLogP of -2.12, 59 rotatable bonds, 18 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5S,6R)-2-(2-aminoethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol;benzyl 4-[[2,9-dioxo-9-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]nonyl]-[2-oxo-2-[[6-oxo-9-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonyl]amino]ethyl]amino]-4-oxobutanoate;9-[[2-(5-carboxypentylamino)-2-oxoethyl]-(4-oxo-4-phenylmethoxybutanoyl)amino]-8-oxononanoic acid is sourced from PubChem (CID 158023430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).