calcium bis(2,3-bis(3-methylbutanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate)

C88H164CaO24P2 — CID 162453555

IUPACcalcium bis(2,3-bis(3-methylbutanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate)
SMILESCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(COC(=O)CC(C)C)OC(=O)CC(C)C)OC(=O)CCCCCCCCCCCCC.CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(COC(=O)CC(C)C)OC(=O)CC(C)C)OC(=O)CCCCCCCCCCCCC.[Ca+2]
InChIInChI=1S/2C44H83O12P.Ca/c2*1-7-9-11-13-15-17-19-21-23-25-27-29-41(45)51-33-39(55-42(46)30-28-26-24-22-20-18-16-14-12-10-8-2)35-53-57(49,50)54-36-40(56-44(48)32-38(5)6)34-52-43(47)31-37(3)4;/h2*37-40H,7-36H2,1-6H3,(H,49,50);/q;;+2/p-2/t2*39-,40?;/m11./s1
InChIKeyOUAMVAWJMJBVPN-URBGKARISA-L
MW1708.28 g/mol
LogP21.40
Rot. Bonds80

About calcium bis(2,3-bis(3-methylbutanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate)

calcium bis(2,3-bis(3-methylbutanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate) (PubChem CID 162453555) has the molecular formula C88H164CaO24P2 and a molecular weight of 1708.28 g/mol. Its IUPAC name is calcium bis(2,3-bis(3-methylbutanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate).

Molecular Properties

Compound Namecalcium bis(2,3-bis(3-methylbutanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate)
PubChem CID162453555
Molecular FormulaC88H164CaO24P2
Molecular Weight1708.28 g/mol
Exact Mass1707.07
IUPAC Namecalcium bis(2,3-bis(3-methylbutanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate)
SMILESCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(COC(=O)CC(C)C)OC(=O)CC(C)C)OC(=O)CCCCCCCCCCCCC.CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(COC(=O)CC(C)C)OC(=O)CC(C)C)OC(=O)CCCCCCCCCCCCC.[Ca+2]
InChIInChI=1S/2C44H83O12P.Ca/c2*1-7-9-11-13-15-17-19-21-23-25-27-29-41(45)51-33-39(55-42(46)30-28-26-24-22-20-18-16-14-12-10-8-2)35-53-57(49,50)54-36-40(56-44(48)32-38(5)6)34-52-43(47)31-37(3)4;/h2*37-40H,7-36H2,1-6H3,(H,49,50);/q;;+2/p-2/t2*39-,40?;/m11./s1
InChIKeyOUAMVAWJMJBVPN-URBGKARISA-L
XLogP21.40
TPSA327.58 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds80
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001708.28
LogP ≤ 521.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

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'}

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Related Compounds

bis[2,3-di(octanoyloxy)propyl] phosphate
CID 122371168
2,3-bis(3-aminopropanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate
CID 167346635
magnesium bis(2,3-di(butanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate)
CID 162785566
[2-dodecanoyloxy-3-(3-methylbutanoyloxy)propyl] tetradecanoate
CID 14608517
disodium;[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate
CID 171920887
sodium butyl [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate
CID 46891695
2-aminoethyl [(2R)-2,3-di(octadecanoyloxy)propyl] phosphate
CID 101048357
2,3-bis[3-(2-methylpropylamino)propanoyloxy]propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate
CID 170682463
[(2R)-2,3-di(decanoyloxy)propyl] phosphate
CID 86289480
[(2R)-3-heptadecanoyloxy-2-hexadecanoyloxypropyl] phosphate
CID 86583407
[(2S)-2,3-dihydroxypropyl] [(2R)-2-hexadecanoyloxy-3-octadecanoyloxypropyl] phosphate
CID 71296222
azanium [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] [(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] phosphate
CID 159642655

Frequently Asked Questions

What is the IUPAC name of calcium bis(2,3-bis(3-methylbutanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate)?
The IUPAC name of calcium bis(2,3-bis(3-methylbutanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate) (CID 162453555) is calcium bis(2,3-bis(3-methylbutanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate).
What is the SMILES notation for calcium bis(2,3-bis(3-methylbutanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate)?
The canonical SMILES for calcium bis(2,3-bis(3-methylbutanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate) is CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(COC(=O)CC(C)C)OC(=O)CC(C)C)OC(=O)CCCCCCCCCCCCC.CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(COC(=O)CC(C)C)OC(=O)CC(C)C)OC(=O)CCCCCCCCCCCCC.[Ca+2].
What is the InChIKey of calcium bis(2,3-bis(3-methylbutanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate)?
The InChIKey is OUAMVAWJMJBVPN-URBGKARISA-L. The full InChI is InChI=1S/2C44H83O12P.Ca/c2*1-7-9-11-13-15-17-19-21-23-25-27-29-41(45)51-33-39(55-42(46)30-28-26-24-22-20-18-16-14-12-10-8-2)35-53-57(49,50)54-36-40(56-44(48)32-38(5)6)34-52-43(47)31-37(3)4;/h2*37-40H,7-36H2,1-6H3,(H,49,50);/q;;+2/p-2/t2*39-,40?;/m11./s1.
What are the key properties of calcium bis(2,3-bis(3-methylbutanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate)?
calcium bis(2,3-bis(3-methylbutanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate) has a molecular weight of 1708.28 g/mol, XLogP of 21.40, 80 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2,3-bis(3-methylbutanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate) is sourced from PubChem (CID 162453555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).