[2-heptadec-7-enoyloxy-3-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxypropyl] 10-methyloctadecanoate

C57H105O23P — CID 163077270

About [2-heptadec-7-enoyloxy-3-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxypropyl] 10-methyloctadecanoate

[2-heptadec-7-enoyloxy-3-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxypropyl] 10-methyloctadecanoate (PubChem CID 163077270) has the molecular formula C57H105O23P and a molecular weight of 1189.42 g/mol. Its IUPAC name is [2-heptadec-7-enoyloxy-3-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxypropyl] 10-methyloctadecanoate.

Molecular Properties

• Compound Name: [2-heptadec-7-enoyloxy-3-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxypropyl] 10-methyloctadecanoate
• PubChem CID: 163077270
• Molecular Formula: C57H105O23P
• Molecular Weight: 1189.42 g/mol
• Exact Mass: 1188.68
• IUPAC Name: [2-heptadec-7-enoyloxy-3-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxypropyl] 10-methyloctadecanoate
• SMILES: CCCCCCCCCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCC(C)CCCCCCCC)COP(=O)(O)OC1C(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C57H105O23P/c1-4-6-8-10-12-13-14-15-16-17-18-19-25-29-33-43(61)75-39(36-73-42(60)32-28-24-21-20-23-27-31-38(3)30-26-22-11-9-7-5-2)37-74-81(71,72)80-55-53(78-56-51(69)46(64)44(62)40(34-58)76-56)49(67)48(66)50(68)54(55)79-57-52(70)47(65)45(63)41(35-59)77-57/h16-17,38-41,44-59,62-70H,4-15,18-37H2,1-3H3,(H,71,72)
• InChIKey: NLMBYYVVRRQDHL-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 367.81 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 44
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1189.42
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-heptadec-7-enoyloxy-3-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxypropyl] 10-methyloctadecanoate?

The IUPAC name of [2-heptadec-7-enoyloxy-3-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxypropyl] 10-methyloctadecanoate (CID 163077270) is [2-heptadec-7-enoyloxy-3-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxypropyl] 10-methyloctadecanoate.

What is the SMILES notation for [2-heptadec-7-enoyloxy-3-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxypropyl] 10-methyloctadecanoate?

The canonical SMILES for [2-heptadec-7-enoyloxy-3-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxypropyl] 10-methyloctadecanoate is CCCCCCCCCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCC(C)CCCCCCCC)COP(=O)(O)OC1C(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of [2-heptadec-7-enoyloxy-3-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxypropyl] 10-methyloctadecanoate?

The InChIKey is NLMBYYVVRRQDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H105O23P/c1-4-6-8-10-12-13-14-15-16-17-18-19-25-29-33-43(61)75-39(36-73-42(60)32-28-24-21-20-23-27-31-38(3)30-26-22-11-9-7-5-2)37-74-81(71,72)80-55-53(78-56-51(69)46(64)44(62)40(34-58)76-56)49(67)48(66)50(68)54(55)79-57-52(70)47(65)45(63)41(35-59)77-57/h16-17,38-41,44-59,62-70H,4-15,18-37H2,1-3H3,(H,71,72).

What are the key properties of [2-heptadec-7-enoyloxy-3-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxypropyl] 10-methyloctadecanoate?

[2-heptadec-7-enoyloxy-3-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxypropyl] 10-methyloctadecanoate has a molecular weight of 1189.42 g/mol, XLogP of 4.57, 44 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [2-heptadec-7-enoyloxy-3-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxypropyl] 10-methyloctadecanoate is sourced from PubChem (CID 163077270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).