[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(E)-18-[2-(4-hydroxyphenyl)ethylamino]-18-oxooctadec-9-en-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylprop-2-enoate

C42H67NO14 — CID 10898113

About [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(E)-18-[2-(4-hydroxyphenyl)ethylamino]-18-oxooctadec-9-en-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylprop-2-enoate

[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(E)-18-[2-(4-hydroxyphenyl)ethylamino]-18-oxooctadec-9-en-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylprop-2-enoate (PubChem CID 10898113) has the molecular formula C42H67NO14 and a molecular weight of 809.99 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(E)-18-[2-(4-hydroxyphenyl)ethylamino]-18-oxooctadec-9-en-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(E)-18-[2-(4-hydroxyphenyl)ethylamino]-18-oxooctadec-9-en-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylprop-2-enoate
• PubChem CID: 10898113
• Molecular Formula: C42H67NO14
• Molecular Weight: 809.99 g/mol
• Exact Mass: 809.46
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(E)-18-[2-(4-hydroxyphenyl)ethylamino]-18-oxooctadec-9-en-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)CCCCCC/C=C/CCCCCCCC(=O)NCCc3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C42H67NO14/c1-27(2)40(52)53-26-32-35(48)36(49)38(51)41(56-32)57-39-37(50)34(47)31(25-44)55-42(39)54-28(3)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-33(46)43-24-23-29-19-21-30(45)22-20-29/h4-5,19-22,28,31-32,34-39,41-42,44-45,47-51H,1,6-18,23-26H2,2-3H3,(H,43,46)/b5-4+/t28?,31-,32-,34-,35-,36+,37+,38-,39-,41+,42-/m1/s1
• InChIKey: VJIXYNWWYYXACM-VDKRPMRLSA-N
• XLogP: 2.83
• TPSA: 233.93 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.99
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(E)-18-[2-(4-hydroxyphenyl)ethylamino]-18-oxooctadec-9-en-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylprop-2-enoate?

The IUPAC name of [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(E)-18-[2-(4-hydroxyphenyl)ethylamino]-18-oxooctadec-9-en-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylprop-2-enoate (CID 10898113) is [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(E)-18-[2-(4-hydroxyphenyl)ethylamino]-18-oxooctadec-9-en-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylprop-2-enoate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(E)-18-[2-(4-hydroxyphenyl)ethylamino]-18-oxooctadec-9-en-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylprop-2-enoate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(E)-18-[2-(4-hydroxyphenyl)ethylamino]-18-oxooctadec-9-en-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)CCCCCC/C=C/CCCCCCCC(=O)NCCc3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(E)-18-[2-(4-hydroxyphenyl)ethylamino]-18-oxooctadec-9-en-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylprop-2-enoate?

The InChIKey is VJIXYNWWYYXACM-VDKRPMRLSA-N. The full InChI is InChI=1S/C42H67NO14/c1-27(2)40(52)53-26-32-35(48)36(49)38(51)41(56-32)57-39-37(50)34(47)31(25-44)55-42(39)54-28(3)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-33(46)43-24-23-29-19-21-30(45)22-20-29/h4-5,19-22,28,31-32,34-39,41-42,44-45,47-51H,1,6-18,23-26H2,2-3H3,(H,43,46)/b5-4+/t28?,31-,32-,34-,35-,36+,37+,38-,39-,41+,42-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(E)-18-[2-(4-hydroxyphenyl)ethylamino]-18-oxooctadec-9-en-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylprop-2-enoate?

[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(E)-18-[2-(4-hydroxyphenyl)ethylamino]-18-oxooctadec-9-en-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylprop-2-enoate has a molecular weight of 809.99 g/mol, XLogP of 2.83, 26 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(E)-18-[2-(4-hydroxyphenyl)ethylamino]-18-oxooctadec-9-en-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 10898113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).