[(2R,3R,5R)-2-[(2R,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxyoxan-4-yl] (2S,4S,6S,8R,10R)-11-hydroxy-2,4,6,8,10-pentamethyloctacosanoate

C63H120O17S — CID 126457728

About [(2R,3R,5R)-2-[(2R,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxyoxan-4-yl] (2S,4S,6S,8R,10R)-11-hydroxy-2,4,6,8,10-pentamethyloctacosanoate

[(2R,3R,5R)-2-[(2R,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxyoxan-4-yl] (2S,4S,6S,8R,10R)-11-hydroxy-2,4,6,8,10-pentamethyloctacosanoate (PubChem CID 126457728) has the molecular formula C63H120O17S and a molecular weight of 1181.70 g/mol. Its IUPAC name is [(2R,3R,5R)-2-[(2R,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxyoxan-4-yl] (2S,4S,6S,8R,10R)-11-hydroxy-2,4,6,8,10-pentamethyloctacosanoate.

Molecular Properties

• Compound Name: [(2R,3R,5R)-2-[(2R,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxyoxan-4-yl] (2S,4S,6S,8R,10R)-11-hydroxy-2,4,6,8,10-pentamethyloctacosanoate
• PubChem CID: 126457728
• Molecular Formula: C63H120O17S
• Molecular Weight: 1181.70 g/mol
• Exact Mass: 1180.82
• IUPAC Name: [(2R,3R,5R)-2-[(2R,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxyoxan-4-yl] (2S,4S,6S,8R,10R)-11-hydroxy-2,4,6,8,10-pentamethyloctacosanoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1C(OC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C(O)CCCCCCCCCCCCCCCCC)[C@H](O)C(CO)O[C@@H]1O[C@H]1OC(CO)[C@@H](O)C(O)[C@@H]1OS(=O)(=O)O
• InChI: InChI=1S/C63H120O17S/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-51(66)49(6)42-47(4)40-46(3)41-48(5)43-50(7)61(71)78-58-56(69)53(45-65)76-63(79-62-59(80-81(72,73)74)57(70)55(68)52(44-64)75-62)60(58)77-54(67)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2/h46-53,55-60,62-66,68-70H,8-45H2,1-7H3,(H,72,73,74)/t46-,47+,48-,49+,50-,51?,52?,53?,55+,56+,57?,58?,59-,60+,62+,63+/m0/s1
• InChIKey: UMNDFTOXQOUVFN-XNROMCGXSA-N
• XLogP: 12.16
• TPSA: 265.27 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 50
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1181.70
LogP ≤ 5	12.16
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-2-[(2R,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxyoxan-4-yl] (2S,4S,6S,8R,10R)-11-hydroxy-2,4,6,8,10-pentamethyloctacosanoate?

The IUPAC name of [(2R,3R,5R)-2-[(2R,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxyoxan-4-yl] (2S,4S,6S,8R,10R)-11-hydroxy-2,4,6,8,10-pentamethyloctacosanoate (CID 126457728) is [(2R,3R,5R)-2-[(2R,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxyoxan-4-yl] (2S,4S,6S,8R,10R)-11-hydroxy-2,4,6,8,10-pentamethyloctacosanoate.

What is the SMILES notation for [(2R,3R,5R)-2-[(2R,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxyoxan-4-yl] (2S,4S,6S,8R,10R)-11-hydroxy-2,4,6,8,10-pentamethyloctacosanoate?

The canonical SMILES for [(2R,3R,5R)-2-[(2R,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxyoxan-4-yl] (2S,4S,6S,8R,10R)-11-hydroxy-2,4,6,8,10-pentamethyloctacosanoate is CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1C(OC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C(O)CCCCCCCCCCCCCCCCC)[C@H](O)C(CO)O[C@@H]1O[C@H]1OC(CO)[C@@H](O)C(O)[C@@H]1OS(=O)(=O)O.

What is the InChIKey of [(2R,3R,5R)-2-[(2R,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxyoxan-4-yl] (2S,4S,6S,8R,10R)-11-hydroxy-2,4,6,8,10-pentamethyloctacosanoate?

The InChIKey is UMNDFTOXQOUVFN-XNROMCGXSA-N. The full InChI is InChI=1S/C63H120O17S/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-51(66)49(6)42-47(4)40-46(3)41-48(5)43-50(7)61(71)78-58-56(69)53(45-65)76-63(79-62-59(80-81(72,73)74)57(70)55(68)52(44-64)75-62)60(58)77-54(67)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2/h46-53,55-60,62-66,68-70H,8-45H2,1-7H3,(H,72,73,74)/t46-,47+,48-,49+,50-,51?,52?,53?,55+,56+,57?,58?,59-,60+,62+,63+/m0/s1.

What are the key properties of [(2R,3R,5R)-2-[(2R,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxyoxan-4-yl] (2S,4S,6S,8R,10R)-11-hydroxy-2,4,6,8,10-pentamethyloctacosanoate?

[(2R,3R,5R)-2-[(2R,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxyoxan-4-yl] (2S,4S,6S,8R,10R)-11-hydroxy-2,4,6,8,10-pentamethyloctacosanoate has a molecular weight of 1181.70 g/mol, XLogP of 12.16, 50 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5R)-2-[(2R,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxyoxan-4-yl] (2S,4S,6S,8R,10R)-11-hydroxy-2,4,6,8,10-pentamethyloctacosanoate is sourced from PubChem (CID 126457728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).