[2-heptadecanoyloxy-3-[hydroxy-[2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] 10-methyloctadecanoate

C51H97O18P — CID 162949424

About [2-heptadecanoyloxy-3-[hydroxy-[2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] 10-methyloctadecanoate

[2-heptadecanoyloxy-3-[hydroxy-[2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] 10-methyloctadecanoate (PubChem CID 162949424) has the molecular formula C51H97O18P and a molecular weight of 1029.29 g/mol. Its IUPAC name is [2-heptadecanoyloxy-3-[hydroxy-[2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] 10-methyloctadecanoate.

Molecular Properties

• Compound Name: [2-heptadecanoyloxy-3-[hydroxy-[2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] 10-methyloctadecanoate
• PubChem CID: 162949424
• Molecular Formula: C51H97O18P
• Molecular Weight: 1029.29 g/mol
• Exact Mass: 1028.64
• IUPAC Name: [2-heptadecanoyloxy-3-[hydroxy-[2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] 10-methyloctadecanoate
• SMILES: CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC(C)CCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C51H97O18P/c1-4-6-8-10-12-13-14-15-16-17-18-19-25-29-33-41(54)66-38(35-64-40(53)32-28-24-21-20-23-27-31-37(3)30-26-22-11-9-7-5-2)36-65-70(62,63)69-50-47(60)45(58)44(57)46(59)49(50)68-51-48(61)43(56)42(55)39(34-52)67-51/h37-39,42-52,55-61H,4-36H2,1-3H3,(H,62,63)
• InChIKey: ZCZASGMJHOYAHU-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 288.66 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 42
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1029.29
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-heptadecanoyloxy-3-[hydroxy-[2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] 10-methyloctadecanoate?

The IUPAC name of [2-heptadecanoyloxy-3-[hydroxy-[2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] 10-methyloctadecanoate (CID 162949424) is [2-heptadecanoyloxy-3-[hydroxy-[2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] 10-methyloctadecanoate.

What is the SMILES notation for [2-heptadecanoyloxy-3-[hydroxy-[2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] 10-methyloctadecanoate?

The canonical SMILES for [2-heptadecanoyloxy-3-[hydroxy-[2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] 10-methyloctadecanoate is CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC(C)CCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of [2-heptadecanoyloxy-3-[hydroxy-[2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] 10-methyloctadecanoate?

The InChIKey is ZCZASGMJHOYAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H97O18P/c1-4-6-8-10-12-13-14-15-16-17-18-19-25-29-33-41(54)66-38(35-64-40(53)32-28-24-21-20-23-27-31-37(3)30-26-22-11-9-7-5-2)36-65-70(62,63)69-50-47(60)45(58)44(57)46(59)49(50)68-51-48(61)43(56)42(55)39(34-52)67-51/h37-39,42-52,55-61H,4-36H2,1-3H3,(H,62,63).

What are the key properties of [2-heptadecanoyloxy-3-[hydroxy-[2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] 10-methyloctadecanoate?

[2-heptadecanoyloxy-3-[hydroxy-[2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] 10-methyloctadecanoate has a molecular weight of 1029.29 g/mol, XLogP of 6.96, 42 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [2-heptadecanoyloxy-3-[hydroxy-[2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] 10-methyloctadecanoate is sourced from PubChem (CID 162949424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).