[2-heptadecanoyloxy-3-[hydroxy-[3,4,5-trihydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[3,4,5-trihydroxy-6-[[(Z)-octadec-11-enoyl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] 10-methyloctadecanoate

C75H139O24P — CID 164503562

About [2-heptadecanoyloxy-3-[hydroxy-[3,4,5-trihydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[3,4,5-trihydroxy-6-[[(Z)-octadec-11-enoyl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] 10-methyloctadecanoate

[2-heptadecanoyloxy-3-[hydroxy-[3,4,5-trihydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[3,4,5-trihydroxy-6-[[(Z)-octadec-11-enoyl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] 10-methyloctadecanoate (PubChem CID 164503562) has the molecular formula C75H139O24P and a molecular weight of 1455.89 g/mol. Its IUPAC name is [2-heptadecanoyloxy-3-[hydroxy-[3,4,5-trihydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[3,4,5-trihydroxy-6-[[(Z)-octadec-11-enoyl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] 10-methyloctadecanoate.

Molecular Properties

• Compound Name: [2-heptadecanoyloxy-3-[hydroxy-[3,4,5-trihydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[3,4,5-trihydroxy-6-[[(Z)-octadec-11-enoyl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] 10-methyloctadecanoate
• PubChem CID: 164503562
• Molecular Formula: C75H139O24P
• Molecular Weight: 1455.89 g/mol
• Exact Mass: 1454.94
• IUPAC Name: [2-heptadecanoyloxy-3-[hydroxy-[3,4,5-trihydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[3,4,5-trihydroxy-6-[[(Z)-octadec-11-enoyl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] 10-methyloctadecanoate
• SMILES: CCCCCC/C=C\CCCCCCCCCC(=O)OCC1OC(OC2C(O)C(O)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2OP(=O)(O)OCC(COC(=O)CCCCCCCCC(C)CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC)C(O)C(O)C1O
• InChI: InChI=1S/C75H139O24P/c1-5-8-11-14-17-19-21-23-25-27-28-30-32-38-44-49-60(78)92-54-58-63(81)65(83)70(88)75(96-58)98-72-68(86)66(84)67(85)71(97-74-69(87)64(82)62(80)57(51-76)95-74)73(72)99-100(89,90)93-53-56(94-61(79)50-45-40-33-31-29-26-24-22-20-18-15-12-9-6-2)52-91-59(77)48-43-39-35-34-37-42-47-55(4)46-41-36-16-13-10-7-3/h19,21,55-58,62-76,80-88H,5-18,20,22-54H2,1-4H3,(H,89,90)/b21-19-
• InChIKey: ZMHCIAUUFOHDOC-VZCXRCSSSA-N
• XLogP: 11.38
• TPSA: 373.88 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 23
• Rotatable Bonds: 61
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1455.89
LogP ≤ 5	11.38
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 [2-heptadecanoyloxy-3-[hydroxy-[3,4,5-trihydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[3,4,5-trihydroxy-6-[[(Z)-octadec-11-enoyl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] 10-methyloctadecanoate?

The IUPAC name of [2-heptadecanoyloxy-3-[hydroxy-[3,4,5-trihydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[3,4,5-trihydroxy-6-[[(Z)-octadec-11-enoyl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] 10-methyloctadecanoate (CID 164503562) is [2-heptadecanoyloxy-3-[hydroxy-[3,4,5-trihydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[3,4,5-trihydroxy-6-[[(Z)-octadec-11-enoyl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] 10-methyloctadecanoate.

What is the SMILES notation for [2-heptadecanoyloxy-3-[hydroxy-[3,4,5-trihydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[3,4,5-trihydroxy-6-[[(Z)-octadec-11-enoyl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] 10-methyloctadecanoate?

The canonical SMILES for [2-heptadecanoyloxy-3-[hydroxy-[3,4,5-trihydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[3,4,5-trihydroxy-6-[[(Z)-octadec-11-enoyl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] 10-methyloctadecanoate is CCCCCC/C=C\CCCCCCCCCC(=O)OCC1OC(OC2C(O)C(O)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2OP(=O)(O)OCC(COC(=O)CCCCCCCCC(C)CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC)C(O)C(O)C1O.

What is the InChIKey of [2-heptadecanoyloxy-3-[hydroxy-[3,4,5-trihydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[3,4,5-trihydroxy-6-[[(Z)-octadec-11-enoyl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] 10-methyloctadecanoate?

The InChIKey is ZMHCIAUUFOHDOC-VZCXRCSSSA-N. The full InChI is InChI=1S/C75H139O24P/c1-5-8-11-14-17-19-21-23-25-27-28-30-32-38-44-49-60(78)92-54-58-63(81)65(83)70(88)75(96-58)98-72-68(86)66(84)67(85)71(97-74-69(87)64(82)62(80)57(51-76)95-74)73(72)99-100(89,90)93-53-56(94-61(79)50-45-40-33-31-29-26-24-22-20-18-15-12-9-6-2)52-91-59(77)48-43-39-35-34-37-42-47-55(4)46-41-36-16-13-10-7-3/h19,21,55-58,62-76,80-88H,5-18,20,22-54H2,1-4H3,(H,89,90)/b21-19-.

What are the key properties of [2-heptadecanoyloxy-3-[hydroxy-[3,4,5-trihydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[3,4,5-trihydroxy-6-[[(Z)-octadec-11-enoyl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] 10-methyloctadecanoate?

[2-heptadecanoyloxy-3-[hydroxy-[3,4,5-trihydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[3,4,5-trihydroxy-6-[[(Z)-octadec-11-enoyl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] 10-methyloctadecanoate has a molecular weight of 1455.89 g/mol, XLogP of 11.38, 61 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [2-heptadecanoyloxy-3-[hydroxy-[3,4,5-trihydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[3,4,5-trihydroxy-6-[[(Z)-octadec-11-enoyl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] 10-methyloctadecanoate is sourced from PubChem (CID 164503562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).