(4S,5R,6R)-2-[2-[[(2R,3R,4S)-6-[(4S,5R,6R)-5-acetamido-2-carboxy-2-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[(E)-3-hydroxy-2-(2-hydroxytetracosanoylamino)-14-methylhexadec-4-enoxy]oxan-2-yl]methoxy]-6-(1,2,3-trihydroxypropyl)oxan-4-yl]oxy-6-carboxy-4-hydroxy-2-(1,2,3-trihydroxypropyl)oxan-3-yl]amino]-2-oxoethoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

C80H142N4O35 — CID 163108971

About (4S,5R,6R)-2-[2-[[(2R,3R,4S)-6-[(4S,5R,6R)-5-acetamido-2-carboxy-2-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[(E)-3-hydroxy-2-(2-hydroxytetracosanoylamino)-14-methylhexadec-4-enoxy]oxan-2-yl]methoxy]-6-(1,2,3-trihydroxypropyl)oxan-4-yl]oxy-6-carboxy-4-hydroxy-2-(1,2,3-trihydroxypropyl)oxan-3-yl]amino]-2-oxoethoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

(4S,5R,6R)-2-[2-[[(2R,3R,4S)-6-[(4S,5R,6R)-5-acetamido-2-carboxy-2-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[(E)-3-hydroxy-2-(2-hydroxytetracosanoylamino)-14-methylhexadec-4-enoxy]oxan-2-yl]methoxy]-6-(1,2,3-trihydroxypropyl)oxan-4-yl]oxy-6-carboxy-4-hydroxy-2-(1,2,3-trihydroxypropyl)oxan-3-yl]amino]-2-oxoethoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (PubChem CID 163108971) has the molecular formula C80H142N4O35 and a molecular weight of 1720.01 g/mol. Its IUPAC name is (4S,5R,6R)-2-[2-[[(2R,3R,4S)-6-[(4S,5R,6R)-5-acetamido-2-carboxy-2-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[(E)-3-hydroxy-2-(2-hydroxytetracosanoylamino)-14-methylhexadec-4-enoxy]oxan-2-yl]methoxy]-6-(1,2,3-trihydroxypropyl)oxan-4-yl]oxy-6-carboxy-4-hydroxy-2-(1,2,3-trihydroxypropyl)oxan-3-yl]amino]-2-oxoethoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (4S,5R,6R)-2-[2-[[(2R,3R,4S)-6-[(4S,5R,6R)-5-acetamido-2-carboxy-2-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[(E)-3-hydroxy-2-(2-hydroxytetracosanoylamino)-14-methylhexadec-4-enoxy]oxan-2-yl]methoxy]-6-(1,2,3-trihydroxypropyl)oxan-4-yl]oxy-6-carboxy-4-hydroxy-2-(1,2,3-trihydroxypropyl)oxan-3-yl]amino]-2-oxoethoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
• PubChem CID: 163108971
• Molecular Formula: C80H142N4O35
• Molecular Weight: 1720.01 g/mol
• Exact Mass: 1718.95
• IUPAC Name: (4S,5R,6R)-2-[2-[[(2R,3R,4S)-6-[(4S,5R,6R)-5-acetamido-2-carboxy-2-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[(E)-3-hydroxy-2-(2-hydroxytetracosanoylamino)-14-methylhexadec-4-enoxy]oxan-2-yl]methoxy]-6-(1,2,3-trihydroxypropyl)oxan-4-yl]oxy-6-carboxy-4-hydroxy-2-(1,2,3-trihydroxypropyl)oxan-3-yl]amino]-2-oxoethoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
• SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1O[C@H](COC2(C(=O)O)C[C@H](OC3(C(=O)O)C[C@H](O)[C@@H](NC(=O)COC4(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H](C(O)C(O)CO)O4)[C@H](C(O)C(O)CO)O3)[C@@H](NC(C)=O)[C@H](C(O)C(O)CO)O2)[C@@H](O)[C@H](O)[C@H]1O)C(O)/C=C/CCCCCCCCC(C)CC
• InChI: InChI=1S/C80H142N4O35/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-30-33-36-51(91)73(105)82-49(50(90)35-32-29-26-24-23-25-28-31-34-47(3)6-2)44-112-74-69(104)68(103)67(102)58(115-74)45-113-79(76(108)109)39-57(63(81-48(4)89)72(118-79)66(101)56(96)42-87)116-80(77(110)111)38-53(93)62(71(119-80)65(100)55(95)41-86)84-60(98)46-114-78(75(106)107)37-52(92)61(83-59(97)43-88)70(117-78)64(99)54(94)40-85/h32,35,47,49-58,61-72,74,85-88,90-96,99-104H,5-31,33-34,36-46H2,1-4H3,(H,81,89)(H,82,105)(H,83,97)(H,84,98)(H,106,107)(H,108,109)(H,110,111)/b35-32+/t47?,49?,50?,51?,52-,53-,54?,55?,56?,57-,58+,61+,62+,63+,64?,65?,66?,67+,68-,69+,70+,71+,72+,74?,78?,79?,80?/m0/s1
• InChIKey: GJIBGIDBYFKMRN-NAICBFIMSA-N
• XLogP: -1.59
• TPSA: 646.05 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 32
• Rotatable Bonds: 62
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1720.01
LogP ≤ 5	-1.59
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R)-2-[2-[[(2R,3R,4S)-6-[(4S,5R,6R)-5-acetamido-2-carboxy-2-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[(E)-3-hydroxy-2-(2-hydroxytetracosanoylamino)-14-methylhexadec-4-enoxy]oxan-2-yl]methoxy]-6-(1,2,3-trihydroxypropyl)oxan-4-yl]oxy-6-carboxy-4-hydroxy-2-(1,2,3-trihydroxypropyl)oxan-3-yl]amino]-2-oxoethoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The IUPAC name of (4S,5R,6R)-2-[2-[[(2R,3R,4S)-6-[(4S,5R,6R)-5-acetamido-2-carboxy-2-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[(E)-3-hydroxy-2-(2-hydroxytetracosanoylamino)-14-methylhexadec-4-enoxy]oxan-2-yl]methoxy]-6-(1,2,3-trihydroxypropyl)oxan-4-yl]oxy-6-carboxy-4-hydroxy-2-(1,2,3-trihydroxypropyl)oxan-3-yl]amino]-2-oxoethoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (CID 163108971) is (4S,5R,6R)-2-[2-[[(2R,3R,4S)-6-[(4S,5R,6R)-5-acetamido-2-carboxy-2-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[(E)-3-hydroxy-2-(2-hydroxytetracosanoylamino)-14-methylhexadec-4-enoxy]oxan-2-yl]methoxy]-6-(1,2,3-trihydroxypropyl)oxan-4-yl]oxy-6-carboxy-4-hydroxy-2-(1,2,3-trihydroxypropyl)oxan-3-yl]amino]-2-oxoethoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

What is the SMILES notation for (4S,5R,6R)-2-[2-[[(2R,3R,4S)-6-[(4S,5R,6R)-5-acetamido-2-carboxy-2-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[(E)-3-hydroxy-2-(2-hydroxytetracosanoylamino)-14-methylhexadec-4-enoxy]oxan-2-yl]methoxy]-6-(1,2,3-trihydroxypropyl)oxan-4-yl]oxy-6-carboxy-4-hydroxy-2-(1,2,3-trihydroxypropyl)oxan-3-yl]amino]-2-oxoethoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The canonical SMILES for (4S,5R,6R)-2-[2-[[(2R,3R,4S)-6-[(4S,5R,6R)-5-acetamido-2-carboxy-2-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[(E)-3-hydroxy-2-(2-hydroxytetracosanoylamino)-14-methylhexadec-4-enoxy]oxan-2-yl]methoxy]-6-(1,2,3-trihydroxypropyl)oxan-4-yl]oxy-6-carboxy-4-hydroxy-2-(1,2,3-trihydroxypropyl)oxan-3-yl]amino]-2-oxoethoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1O[C@H](COC2(C(=O)O)C[C@H](OC3(C(=O)O)C[C@H](O)[C@@H](NC(=O)COC4(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H](C(O)C(O)CO)O4)[C@H](C(O)C(O)CO)O3)[C@@H](NC(C)=O)[C@H](C(O)C(O)CO)O2)[C@@H](O)[C@H](O)[C@H]1O)C(O)/C=C/CCCCCCCCC(C)CC.

What is the InChIKey of (4S,5R,6R)-2-[2-[[(2R,3R,4S)-6-[(4S,5R,6R)-5-acetamido-2-carboxy-2-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[(E)-3-hydroxy-2-(2-hydroxytetracosanoylamino)-14-methylhexadec-4-enoxy]oxan-2-yl]methoxy]-6-(1,2,3-trihydroxypropyl)oxan-4-yl]oxy-6-carboxy-4-hydroxy-2-(1,2,3-trihydroxypropyl)oxan-3-yl]amino]-2-oxoethoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The InChIKey is GJIBGIDBYFKMRN-NAICBFIMSA-N. The full InChI is InChI=1S/C80H142N4O35/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-30-33-36-51(91)73(105)82-49(50(90)35-32-29-26-24-23-25-28-31-34-47(3)6-2)44-112-74-69(104)68(103)67(102)58(115-74)45-113-79(76(108)109)39-57(63(81-48(4)89)72(118-79)66(101)56(96)42-87)116-80(77(110)111)38-53(93)62(71(119-80)65(100)55(95)41-86)84-60(98)46-114-78(75(106)107)37-52(92)61(83-59(97)43-88)70(117-78)64(99)54(94)40-85/h32,35,47,49-58,61-72,74,85-88,90-96,99-104H,5-31,33-34,36-46H2,1-4H3,(H,81,89)(H,82,105)(H,83,97)(H,84,98)(H,106,107)(H,108,109)(H,110,111)/b35-32+/t47?,49?,50?,51?,52-,53-,54?,55?,56?,57-,58+,61+,62+,63+,64?,65?,66?,67+,68-,69+,70+,71+,72+,74?,78?,79?,80?/m0/s1.

What are the key properties of (4S,5R,6R)-2-[2-[[(2R,3R,4S)-6-[(4S,5R,6R)-5-acetamido-2-carboxy-2-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[(E)-3-hydroxy-2-(2-hydroxytetracosanoylamino)-14-methylhexadec-4-enoxy]oxan-2-yl]methoxy]-6-(1,2,3-trihydroxypropyl)oxan-4-yl]oxy-6-carboxy-4-hydroxy-2-(1,2,3-trihydroxypropyl)oxan-3-yl]amino]-2-oxoethoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

(4S,5R,6R)-2-[2-[[(2R,3R,4S)-6-[(4S,5R,6R)-5-acetamido-2-carboxy-2-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[(E)-3-hydroxy-2-(2-hydroxytetracosanoylamino)-14-methylhexadec-4-enoxy]oxan-2-yl]methoxy]-6-(1,2,3-trihydroxypropyl)oxan-4-yl]oxy-6-carboxy-4-hydroxy-2-(1,2,3-trihydroxypropyl)oxan-3-yl]amino]-2-oxoethoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid has a molecular weight of 1720.01 g/mol, XLogP of -1.59, 62 rotatable bonds, 24 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R,6R)-2-[2-[[(2R,3R,4S)-6-[(4S,5R,6R)-5-acetamido-2-carboxy-2-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[(E)-3-hydroxy-2-(2-hydroxytetracosanoylamino)-14-methylhexadec-4-enoxy]oxan-2-yl]methoxy]-6-(1,2,3-trihydroxypropyl)oxan-4-yl]oxy-6-carboxy-4-hydroxy-2-(1,2,3-trihydroxypropyl)oxan-3-yl]amino]-2-oxoethoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is sourced from PubChem (CID 163108971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).