[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] (E,4S,6S)-2,4,6-trimethyldocos-2-enoate

C53H98O16S — CID 25008093

About [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] (E,4S,6S)-2,4,6-trimethyldocos-2-enoate

[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] (E,4S,6S)-2,4,6-trimethyldocos-2-enoate (PubChem CID 25008093) has the molecular formula C53H98O16S and a molecular weight of 1023.42 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] (E,4S,6S)-2,4,6-trimethyldocos-2-enoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] (E,4S,6S)-2,4,6-trimethyldocos-2-enoate
• PubChem CID: 25008093
• Molecular Formula: C53H98O16S
• Molecular Weight: 1023.42 g/mol
• Exact Mass: 1022.66
• IUPAC Name: [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] (E,4S,6S)-2,4,6-trimethyldocos-2-enoate
• SMILES: CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(=O)(=O)O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C53H98O16S/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-39(3)35-40(4)36-41(5)51(60)67-48-46(58)43(38-55)65-53(68-52-49(69-70(61,62)63)47(59)45(57)42(37-54)64-52)50(48)66-44(56)34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h36,39-40,42-43,45-50,52-55,57-59H,6-35,37-38H2,1-5H3,(H,61,62,63)/b41-36+/t39-,40-,42+,43+,45+,46+,47-,48-,49+,50+,52+,53+/m0/s1
• InChIKey: VKLDBWDQIUVTCY-AQFFZMAPSA-N
• XLogP: 9.49
• TPSA: 245.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 41
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1023.42
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] (E,4S,6S)-2,4,6-trimethyldocos-2-enoate?

The IUPAC name of [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] (E,4S,6S)-2,4,6-trimethyldocos-2-enoate (CID 25008093) is [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] (E,4S,6S)-2,4,6-trimethyldocos-2-enoate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] (E,4S,6S)-2,4,6-trimethyldocos-2-enoate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] (E,4S,6S)-2,4,6-trimethyldocos-2-enoate is CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(=O)(=O)O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] (E,4S,6S)-2,4,6-trimethyldocos-2-enoate?

The InChIKey is VKLDBWDQIUVTCY-AQFFZMAPSA-N. The full InChI is InChI=1S/C53H98O16S/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-39(3)35-40(4)36-41(5)51(60)67-48-46(58)43(38-55)65-53(68-52-49(69-70(61,62)63)47(59)45(57)42(37-54)64-52)50(48)66-44(56)34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h36,39-40,42-43,45-50,52-55,57-59H,6-35,37-38H2,1-5H3,(H,61,62,63)/b41-36+/t39-,40-,42+,43+,45+,46+,47-,48-,49+,50+,52+,53+/m0/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] (E,4S,6S)-2,4,6-trimethyldocos-2-enoate?

[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] (E,4S,6S)-2,4,6-trimethyldocos-2-enoate has a molecular weight of 1023.42 g/mol, XLogP of 9.49, 41 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] (E,4S,6S)-2,4,6-trimethyldocos-2-enoate is sourced from PubChem (CID 25008093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).