[3-[(2S,3S,4S,5R,6R)-4-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(12-methyltetradecanoyloxy)propyl] 12-methyltetradecanoate

C47H86O16 — CID 102237695

About [3-[(2S,3S,4S,5R,6R)-4-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(12-methyltetradecanoyloxy)propyl] 12-methyltetradecanoate

[3-[(2S,3S,4S,5R,6R)-4-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(12-methyltetradecanoyloxy)propyl] 12-methyltetradecanoate (PubChem CID 102237695) has the molecular formula C47H86O16 and a molecular weight of 907.19 g/mol. Its IUPAC name is [3-[(2S,3S,4S,5R,6R)-4-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(12-methyltetradecanoyloxy)propyl] 12-methyltetradecanoate.

Molecular Properties

• Compound Name: [3-[(2S,3S,4S,5R,6R)-4-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(12-methyltetradecanoyloxy)propyl] 12-methyltetradecanoate
• PubChem CID: 102237695
• Molecular Formula: C47H86O16
• Molecular Weight: 907.19 g/mol
• Exact Mass: 906.59
• IUPAC Name: [3-[(2S,3S,4S,5R,6R)-4-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(12-methyltetradecanoyloxy)propyl] 12-methyltetradecanoate
• SMILES: CCC(C)CCCCCCCCCCC(=O)OCC(CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O)OC(=O)CCCCCCCCCCC(C)CC
• InChI: InChI=1S/C47H86O16/c1-6-32(3)24-20-16-12-8-10-14-18-22-26-38(50)58-29-35(60-39(51)27-23-19-15-11-9-13-17-21-25-33(4)7-2)30-59-46-44(56)45(41(53)36(28-48)61-46)63-47-43(55)42(54)40(52)37(62-47)31-57-34(5)49/h32-33,35-37,40-48,52-56H,6-31H2,1-5H3/t32?,33?,35?,36-,37-,40-,41-,42+,43-,44+,45+,46+,47-/m1/s1
• InChIKey: PWKJTCSZAQJFNX-HREZZGRFSA-N
• XLogP: 5.55
• TPSA: 237.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 35
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	907.19
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(2S,3S,4S,5R,6R)-4-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(12-methyltetradecanoyloxy)propyl] 12-methyltetradecanoate?

The IUPAC name of [3-[(2S,3S,4S,5R,6R)-4-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(12-methyltetradecanoyloxy)propyl] 12-methyltetradecanoate (CID 102237695) is [3-[(2S,3S,4S,5R,6R)-4-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(12-methyltetradecanoyloxy)propyl] 12-methyltetradecanoate.

What is the SMILES notation for [3-[(2S,3S,4S,5R,6R)-4-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(12-methyltetradecanoyloxy)propyl] 12-methyltetradecanoate?

The canonical SMILES for [3-[(2S,3S,4S,5R,6R)-4-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(12-methyltetradecanoyloxy)propyl] 12-methyltetradecanoate is CCC(C)CCCCCCCCCCC(=O)OCC(CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O)OC(=O)CCCCCCCCCCC(C)CC.

What is the InChIKey of [3-[(2S,3S,4S,5R,6R)-4-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(12-methyltetradecanoyloxy)propyl] 12-methyltetradecanoate?

The InChIKey is PWKJTCSZAQJFNX-HREZZGRFSA-N. The full InChI is InChI=1S/C47H86O16/c1-6-32(3)24-20-16-12-8-10-14-18-22-26-38(50)58-29-35(60-39(51)27-23-19-15-11-9-13-17-21-25-33(4)7-2)30-59-46-44(56)45(41(53)36(28-48)61-46)63-47-43(55)42(54)40(52)37(62-47)31-57-34(5)49/h32-33,35-37,40-48,52-56H,6-31H2,1-5H3/t32?,33?,35?,36-,37-,40-,41-,42+,43-,44+,45+,46+,47-/m1/s1.

What are the key properties of [3-[(2S,3S,4S,5R,6R)-4-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(12-methyltetradecanoyloxy)propyl] 12-methyltetradecanoate?

[3-[(2S,3S,4S,5R,6R)-4-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(12-methyltetradecanoyloxy)propyl] 12-methyltetradecanoate has a molecular weight of 907.19 g/mol, XLogP of 5.55, 35 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(2S,3S,4S,5R,6R)-4-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(12-methyltetradecanoyloxy)propyl] 12-methyltetradecanoate is sourced from PubChem (CID 102237695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).