[6-[2-[[2-heptadecanoyloxy-3-[(Z)-heptadec-7-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate

C73H135O24P — CID 164510302

About [6-[2-[[2-heptadecanoyloxy-3-[(Z)-heptadec-7-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate

[6-[2-[[2-heptadecanoyloxy-3-[(Z)-heptadec-7-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate (PubChem CID 164510302) has the molecular formula C73H135O24P and a molecular weight of 1427.83 g/mol. Its IUPAC name is [6-[2-[[2-heptadecanoyloxy-3-[(Z)-heptadec-7-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate.

Molecular Properties

• Compound Name: [6-[2-[[2-heptadecanoyloxy-3-[(Z)-heptadec-7-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate
• PubChem CID: 164510302
• Molecular Formula: C73H135O24P
• Molecular Weight: 1427.83 g/mol
• Exact Mass: 1426.91
• IUPAC Name: [6-[2-[[2-heptadecanoyloxy-3-[(Z)-heptadec-7-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate
• SMILES: CCCCCCCCC/C=C\CCCCCC(=O)OCC(COP(=O)(O)OC1C(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C(O)C1OC1OC(COC(=O)CCCCCCCCCCCCCCCCC)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C73H135O24P/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-58(76)90-53-56-61(79)63(81)68(86)73(94-56)96-70-66(84)64(82)65(83)69(95-72-67(85)62(80)60(78)55(50-74)93-72)71(70)97-98(87,88)91-52-54(92-59(77)49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3)51-89-57(75)47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h29,32,54-56,60-74,78-86H,4-28,30-31,33-53H2,1-3H3,(H,87,88)/b32-29-
• InChIKey: ZZLSBYBCLSJXAN-OVXWJCGASA-N
• XLogP: 10.74
• TPSA: 373.88 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 23
• Rotatable Bonds: 60
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1427.83
LogP ≤ 5	10.74
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 [6-[2-[[2-heptadecanoyloxy-3-[(Z)-heptadec-7-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate?

The IUPAC name of [6-[2-[[2-heptadecanoyloxy-3-[(Z)-heptadec-7-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate (CID 164510302) is [6-[2-[[2-heptadecanoyloxy-3-[(Z)-heptadec-7-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate.

What is the SMILES notation for [6-[2-[[2-heptadecanoyloxy-3-[(Z)-heptadec-7-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate?

The canonical SMILES for [6-[2-[[2-heptadecanoyloxy-3-[(Z)-heptadec-7-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate is CCCCCCCCC/C=C\CCCCCC(=O)OCC(COP(=O)(O)OC1C(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C(O)C1OC1OC(COC(=O)CCCCCCCCCCCCCCCCC)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCC.

What is the InChIKey of [6-[2-[[2-heptadecanoyloxy-3-[(Z)-heptadec-7-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate?

The InChIKey is ZZLSBYBCLSJXAN-OVXWJCGASA-N. The full InChI is InChI=1S/C73H135O24P/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-58(76)90-53-56-61(79)63(81)68(86)73(94-56)96-70-66(84)64(82)65(83)69(95-72-67(85)62(80)60(78)55(50-74)93-72)71(70)97-98(87,88)91-52-54(92-59(77)49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3)51-89-57(75)47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h29,32,54-56,60-74,78-86H,4-28,30-31,33-53H2,1-3H3,(H,87,88)/b32-29-.

What are the key properties of [6-[2-[[2-heptadecanoyloxy-3-[(Z)-heptadec-7-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate?

[6-[2-[[2-heptadecanoyloxy-3-[(Z)-heptadec-7-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate has a molecular weight of 1427.83 g/mol, XLogP of 10.74, 60 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-[[2-heptadecanoyloxy-3-[(Z)-heptadec-7-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-4,5,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate is sourced from PubChem (CID 164510302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).