[(2R)-1-[[(2R)-3-[[(2R)-2,3-bis(13-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 17-methyloctadecanoate

C71H138O17P2 — CID 131782860

About [(2R)-1-[[(2R)-3-[[(2R)-2,3-bis(13-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 17-methyloctadecanoate

[(2R)-1-[[(2R)-3-[[(2R)-2,3-bis(13-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 17-methyloctadecanoate (PubChem CID 131782860) has the molecular formula C71H138O17P2 and a molecular weight of 1325.82 g/mol. Its IUPAC name is [(2R)-1-[[(2R)-3-[[(2R)-2,3-bis(13-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 17-methyloctadecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2R)-3-[[(2R)-2,3-bis(13-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 17-methyloctadecanoate
• PubChem CID: 131782860
• Molecular Formula: C71H138O17P2
• Molecular Weight: 1325.82 g/mol
• Exact Mass: 1324.94
• IUPAC Name: [(2R)-1-[[(2R)-3-[[(2R)-2,3-bis(13-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 17-methyloctadecanoate
• SMILES: CCC(C)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C71H138O17P2/c1-9-64(8)50-42-34-29-30-36-44-52-69(74)82-58-67(88-70(75)53-45-37-27-20-14-12-10-11-13-17-23-31-39-47-61(2)3)60-86-90(79,80)84-56-65(72)55-83-89(77,78)85-59-66(87-71(76)54-46-38-28-22-16-19-25-33-41-49-63(6)7)57-81-68(73)51-43-35-26-21-15-18-24-32-40-48-62(4)5/h61-67,72H,9-60H2,1-8H3,(H,77,78)(H,79,80)/t64?,65-,66-,67-/m1/s1
• InChIKey: PCKADVXCSQDWGN-OGILQYNYSA-N
• XLogP: 20.09
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 68
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1325.82
LogP ≤ 5	20.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2R)-3-[[(2R)-2,3-bis(13-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 17-methyloctadecanoate?

The IUPAC name of [(2R)-1-[[(2R)-3-[[(2R)-2,3-bis(13-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 17-methyloctadecanoate (CID 131782860) is [(2R)-1-[[(2R)-3-[[(2R)-2,3-bis(13-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 17-methyloctadecanoate.

What is the SMILES notation for [(2R)-1-[[(2R)-3-[[(2R)-2,3-bis(13-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 17-methyloctadecanoate?

The canonical SMILES for [(2R)-1-[[(2R)-3-[[(2R)-2,3-bis(13-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 17-methyloctadecanoate is CCC(C)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-1-[[(2R)-3-[[(2R)-2,3-bis(13-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 17-methyloctadecanoate?

The InChIKey is PCKADVXCSQDWGN-OGILQYNYSA-N. The full InChI is InChI=1S/C71H138O17P2/c1-9-64(8)50-42-34-29-30-36-44-52-69(74)82-58-67(88-70(75)53-45-37-27-20-14-12-10-11-13-17-23-31-39-47-61(2)3)60-86-90(79,80)84-56-65(72)55-83-89(77,78)85-59-66(87-71(76)54-46-38-28-22-16-19-25-33-41-49-63(6)7)57-81-68(73)51-43-35-26-21-15-18-24-32-40-48-62(4)5/h61-67,72H,9-60H2,1-8H3,(H,77,78)(H,79,80)/t64?,65-,66-,67-/m1/s1.

What are the key properties of [(2R)-1-[[(2R)-3-[[(2R)-2,3-bis(13-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 17-methyloctadecanoate?

[(2R)-1-[[(2R)-3-[[(2R)-2,3-bis(13-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 17-methyloctadecanoate has a molecular weight of 1325.82 g/mol, XLogP of 20.09, 68 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(2R)-3-[[(2R)-2,3-bis(13-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 17-methyloctadecanoate is sourced from PubChem (CID 131782860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).