2-[4-[1,5-bis[[2-carboxy-5-(ethoxyamino)-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy]pentan-3-yl]-3-[2-[2-carboxy-5-(ethoxyamino)-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxyethyl]-6,8-dimethyl-7-propan-2-ylnonoxy]-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)oxane-2-carboxylic acid

C64H118N4O34 — CID 59753264

About 2-[4-[1,5-bis[[2-carboxy-5-(ethoxyamino)-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy]pentan-3-yl]-3-[2-[2-carboxy-5-(ethoxyamino)-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxyethyl]-6,8-dimethyl-7-propan-2-ylnonoxy]-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)oxane-2-carboxylic acid

2-[4-[1,5-bis[[2-carboxy-5-(ethoxyamino)-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy]pentan-3-yl]-3-[2-[2-carboxy-5-(ethoxyamino)-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxyethyl]-6,8-dimethyl-7-propan-2-ylnonoxy]-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)oxane-2-carboxylic acid (PubChem CID 59753264) has the molecular formula C64H118N4O34 and a molecular weight of 1488.65 g/mol. Its IUPAC name is 2-[4-[1,5-bis[[2-carboxy-5-(ethoxyamino)-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy]pentan-3-yl]-3-[2-[2-carboxy-5-(ethoxyamino)-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxyethyl]-6,8-dimethyl-7-propan-2-ylnonoxy]-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[1,5-bis[[2-carboxy-5-(ethoxyamino)-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy]pentan-3-yl]-3-[2-[2-carboxy-5-(ethoxyamino)-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxyethyl]-6,8-dimethyl-7-propan-2-ylnonoxy]-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)oxane-2-carboxylic acid
• PubChem CID: 59753264
• Molecular Formula: C64H118N4O34
• Molecular Weight: 1488.65 g/mol
• Exact Mass: 1487.77
• IUPAC Name: 2-[4-[1,5-bis[[2-carboxy-5-(ethoxyamino)-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy]pentan-3-yl]-3-[2-[2-carboxy-5-(ethoxyamino)-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxyethyl]-6,8-dimethyl-7-propan-2-ylnonoxy]-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)oxane-2-carboxylic acid
• SMILES: [2H]CC(O)C(O)C1OC(OCCC(CCOC2(C(=O)O)CC(O)C(NOCC)C(C(O)C(O)CO)O2)C(CC(C)C(C(C)C)C(C)C)C(CCOC2(C(=O)O)CC(O)C(NOCC)C(C(O)C(O)CO)O2)CCOC2(C(=O)O)CC(O)C(NOCC)C(C(O)C(O)CO)O2)(C(=O)O)CC(O)C1NC
• InChI: InChI=1S/C64H118N4O34/c1-11-96-66-46-38(74)24-62(58(86)87,100-54(46)50(81)41(77)27-69)93-19-15-34(14-18-92-61(57(84)85)23-37(73)45(65-10)53(99-61)49(80)33(9)72)36(22-32(8)44(30(4)5)31(6)7)35(16-20-94-63(59(88)89)25-39(75)47(67-97-12-2)55(101-63)51(82)42(78)28-70)17-21-95-64(60(90)91)26-40(76)48(68-98-13-3)56(102-64)52(83)43(79)29-71/h30-56,65-83H,11-29H2,1-10H3,(H,84,85)(H,86,87)(H,88,89)(H,90,91)/i9D
• InChIKey: VCTBYVBQFHJVRN-QOWOAITPSA-N
• XLogP: -5.66
• TPSA: 602.30 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 34
• Rotatable Bonds: 49
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1488.65
LogP ≤ 5	-5.66
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1,5-bis[[2-carboxy-5-(ethoxyamino)-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy]pentan-3-yl]-3-[2-[2-carboxy-5-(ethoxyamino)-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxyethyl]-6,8-dimethyl-7-propan-2-ylnonoxy]-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)oxane-2-carboxylic acid?

The IUPAC name of 2-[4-[1,5-bis[[2-carboxy-5-(ethoxyamino)-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy]pentan-3-yl]-3-[2-[2-carboxy-5-(ethoxyamino)-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxyethyl]-6,8-dimethyl-7-propan-2-ylnonoxy]-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)oxane-2-carboxylic acid (CID 59753264) is 2-[4-[1,5-bis[[2-carboxy-5-(ethoxyamino)-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy]pentan-3-yl]-3-[2-[2-carboxy-5-(ethoxyamino)-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxyethyl]-6,8-dimethyl-7-propan-2-ylnonoxy]-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)oxane-2-carboxylic acid.

What is the SMILES notation for 2-[4-[1,5-bis[[2-carboxy-5-(ethoxyamino)-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy]pentan-3-yl]-3-[2-[2-carboxy-5-(ethoxyamino)-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxyethyl]-6,8-dimethyl-7-propan-2-ylnonoxy]-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)oxane-2-carboxylic acid?

The canonical SMILES for 2-[4-[1,5-bis[[2-carboxy-5-(ethoxyamino)-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy]pentan-3-yl]-3-[2-[2-carboxy-5-(ethoxyamino)-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxyethyl]-6,8-dimethyl-7-propan-2-ylnonoxy]-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)oxane-2-carboxylic acid is [2H]CC(O)C(O)C1OC(OCCC(CCOC2(C(=O)O)CC(O)C(NOCC)C(C(O)C(O)CO)O2)C(CC(C)C(C(C)C)C(C)C)C(CCOC2(C(=O)O)CC(O)C(NOCC)C(C(O)C(O)CO)O2)CCOC2(C(=O)O)CC(O)C(NOCC)C(C(O)C(O)CO)O2)(C(=O)O)CC(O)C1NC.

What is the InChIKey of 2-[4-[1,5-bis[[2-carboxy-5-(ethoxyamino)-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy]pentan-3-yl]-3-[2-[2-carboxy-5-(ethoxyamino)-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxyethyl]-6,8-dimethyl-7-propan-2-ylnonoxy]-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)oxane-2-carboxylic acid?

The InChIKey is VCTBYVBQFHJVRN-QOWOAITPSA-N. The full InChI is InChI=1S/C64H118N4O34/c1-11-96-66-46-38(74)24-62(58(86)87,100-54(46)50(81)41(77)27-69)93-19-15-34(14-18-92-61(57(84)85)23-37(73)45(65-10)53(99-61)49(80)33(9)72)36(22-32(8)44(30(4)5)31(6)7)35(16-20-94-63(59(88)89)25-39(75)47(67-97-12-2)55(101-63)51(82)42(78)28-70)17-21-95-64(60(90)91)26-40(76)48(68-98-13-3)56(102-64)52(83)43(79)29-71/h30-56,65-83H,11-29H2,1-10H3,(H,84,85)(H,86,87)(H,88,89)(H,90,91)/i9D.

What are the key properties of 2-[4-[1,5-bis[[2-carboxy-5-(ethoxyamino)-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy]pentan-3-yl]-3-[2-[2-carboxy-5-(ethoxyamino)-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxyethyl]-6,8-dimethyl-7-propan-2-ylnonoxy]-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)oxane-2-carboxylic acid?

2-[4-[1,5-bis[[2-carboxy-5-(ethoxyamino)-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy]pentan-3-yl]-3-[2-[2-carboxy-5-(ethoxyamino)-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxyethyl]-6,8-dimethyl-7-propan-2-ylnonoxy]-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)oxane-2-carboxylic acid has a molecular weight of 1488.65 g/mol, XLogP of -5.66, 49 rotatable bonds, 23 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1,5-bis[[2-carboxy-5-(ethoxyamino)-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy]pentan-3-yl]-3-[2-[2-carboxy-5-(ethoxyamino)-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxyethyl]-6,8-dimethyl-7-propan-2-ylnonoxy]-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-(methylamino)oxane-2-carboxylic acid is sourced from PubChem (CID 59753264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).