1,3-bis[[1,3-bis[[hydroxy(pentan-3-yloxy)phosphoryl]oxy]propan-2-yloxy-hydroxyphosphoryl]oxy]propan-2-yl [3-[1,3-bis[[1,3-bis[[oxido(pentan-3-yloxy)phosphoryl]oxy]propan-2-yloxy-oxidophosphoryl]oxy]propan-2-yloxy-oxidophosphoryl]oxy-2-methylpropyl] phosphate

C62H132O56P14-8 — CID 153067906

IUPAC1,3-bis[[1,3-bis[[hydroxy(pentan-3-yloxy)phosphoryl]oxy]propan-2-yloxy-hydroxyphosphoryl]oxy]propan-2-yl [3-[1,3-bis[[1,3-bis[[oxido(pentan-3-yloxy)phosphoryl]oxy]propan-2-yloxy-oxidophosphoryl]oxy]propan-2-yloxy-oxidophosphoryl]oxy-2-methylpropyl] phosphate
SMILESCCC(CC)OP(=O)([O-])OCC(COP(=O)([O-])OC(CC)CC)OP(=O)([O-])OCC(COP(=O)([O-])OC(COP(=O)([O-])OC(CC)CC)COP(=O)([O-])OC(CC)CC)OP(=O)([O-])OCC(C)COP(=O)([O-])OC(COP(=O)(O)OC(COP(=O)(O)OC(CC)CC)COP(=O)(O)OC(CC)CC)COP(=O)(O)OC(COP(=O)(O)OC(CC)CC)COP(=O)(O)OC(CC)CC
InChIInChI=1S/C62H140O56P14/c1-18-49(19-2)105-121(67,68)93-36-59(37-94-122(69,70)106-50(20-3)21-4)115-129(83,84)101-44-57(45-102-130(85,86)116-60(38-95-123(71,72)107-51(22-5)23-6)39-96-124(73,74)108-52(24-7)25-8)113-119(63,64)91-34-48(17)35-92-120(65,66)114-58(46-103-131(87,88)117-61(40-97-125(75,76)109-53(26-9)27-10)41-98-126(77,78)110-54(28-11)29-12)47-104-132(89,90)118-62(42-99-127(79,80)111-55(30-13)31-14)43-100-128(81,82)112-56(32-15)33-16/h48-62H,18-47H2,1-17H3,(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)/p-8
InChIKeyVKTDUQJESCGUNY-UHFFFAOYSA-F
MW2207.32 g/mol
LogP10.16
Rot. Bonds86

About 1,3-bis[[1,3-bis[[hydroxy(pentan-3-yloxy)phosphoryl]oxy]propan-2-yloxy-hydroxyphosphoryl]oxy]propan-2-yl [3-[1,3-bis[[1,3-bis[[oxido(pentan-3-yloxy)phosphoryl]oxy]propan-2-yloxy-oxidophosphoryl]oxy]propan-2-yloxy-oxidophosphoryl]oxy-2-methylpropyl] phosphate

1,3-bis[[1,3-bis[[hydroxy(pentan-3-yloxy)phosphoryl]oxy]propan-2-yloxy-hydroxyphosphoryl]oxy]propan-2-yl [3-[1,3-bis[[1,3-bis[[oxido(pentan-3-yloxy)phosphoryl]oxy]propan-2-yloxy-oxidophosphoryl]oxy]propan-2-yloxy-oxidophosphoryl]oxy-2-methylpropyl] phosphate (PubChem CID 153067906) has the molecular formula C62H132O56P14-8 and a molecular weight of 2207.32 g/mol. Its IUPAC name is 1,3-bis[[1,3-bis[[hydroxy(pentan-3-yloxy)phosphoryl]oxy]propan-2-yloxy-hydroxyphosphoryl]oxy]propan-2-yl [3-[1,3-bis[[1,3-bis[[oxido(pentan-3-yloxy)phosphoryl]oxy]propan-2-yloxy-oxidophosphoryl]oxy]propan-2-yloxy-oxidophosphoryl]oxy-2-methylpropyl] phosphate.

Molecular Properties

Compound Name1,3-bis[[1,3-bis[[hydroxy(pentan-3-yloxy)phosphoryl]oxy]propan-2-yloxy-hydroxyphosphoryl]oxy]propan-2-yl [3-[1,3-bis[[1,3-bis[[oxido(pentan-3-yloxy)phosphoryl]oxy]propan-2-yloxy-oxidophosphoryl]oxy]propan-2-yloxy-oxidophosphoryl]oxy-2-methylpropyl] phosphate
PubChem CID153067906
Molecular FormulaC62H132O56P14-8
Molecular Weight2207.32 g/mol
Exact Mass2206.39
IUPAC Name1,3-bis[[1,3-bis[[hydroxy(pentan-3-yloxy)phosphoryl]oxy]propan-2-yloxy-hydroxyphosphoryl]oxy]propan-2-yl [3-[1,3-bis[[1,3-bis[[oxido(pentan-3-yloxy)phosphoryl]oxy]propan-2-yloxy-oxidophosphoryl]oxy]propan-2-yloxy-oxidophosphoryl]oxy-2-methylpropyl] phosphate
SMILESCCC(CC)OP(=O)([O-])OCC(COP(=O)([O-])OC(CC)CC)OP(=O)([O-])OCC(COP(=O)([O-])OC(COP(=O)([O-])OC(CC)CC)COP(=O)([O-])OC(CC)CC)OP(=O)([O-])OCC(C)COP(=O)([O-])OC(COP(=O)(O)OC(COP(=O)(O)OC(CC)CC)COP(=O)(O)OC(CC)CC)COP(=O)(O)OC(COP(=O)(O)OC(CC)CC)COP(=O)(O)OC(CC)CC
InChIInChI=1S/C62H140O56P14/c1-18-49(19-2)105-121(67,68)93-36-59(37-94-122(69,70)106-50(20-3)21-4)115-129(83,84)101-44-57(45-102-130(85,86)116-60(38-95-123(71,72)107-51(22-5)23-6)39-96-124(73,74)108-52(24-7)25-8)113-119(63,64)91-34-48(17)35-92-120(65,66)114-58(46-103-131(87,88)117-61(40-97-125(75,76)109-53(26-9)27-10)41-98-126(77,78)110-54(28-11)29-12)47-104-132(89,90)118-62(42-99-127(79,80)111-55(30-13)31-14)43-100-128(81,82)112-56(32-15)33-16/h48-62H,18-47H2,1-17H3,(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)/p-8
InChIKeyVKTDUQJESCGUNY-UHFFFAOYSA-F
XLogP10.16
TPSA803.28 Ų
H-Bond Donors6
H-Bond Acceptors50
Rotatable Bonds86
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002207.32
LogP ≤ 510.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

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

Analyze 1,3-bis[[1,3-bis[[hydroxy(pentan-3-yloxy)phosphoryl]oxy]propan-2-yloxy-hydroxyphosphoryl]oxy]propan-2-yl [3-[1,3-bis[[1,3-bis[[oxido(pentan-3-yloxy)phosphoryl]oxy]propan-2-yloxy-oxidophosphoryl]oxy]propan-2-yloxy-oxidophosphoryl]oxy-2-methylpropyl] phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[[1,3-bis[[hydroxy(pentan-3-yloxy)phosphoryl]oxy]propan-2-yloxy-hydroxyphosphoryl]oxy]propan-2-yl [3-[1,3-bis[[1,3-bis[[oxido(pentan-3-yloxy)phosphoryl]oxy]propan-2-yloxy-oxidophosphoryl]oxy]propan-2-yloxy-oxidophosphoryl]oxy-2-methylpropyl] phosphate?
The IUPAC name of 1,3-bis[[1,3-bis[[hydroxy(pentan-3-yloxy)phosphoryl]oxy]propan-2-yloxy-hydroxyphosphoryl]oxy]propan-2-yl [3-[1,3-bis[[1,3-bis[[oxido(pentan-3-yloxy)phosphoryl]oxy]propan-2-yloxy-oxidophosphoryl]oxy]propan-2-yloxy-oxidophosphoryl]oxy-2-methylpropyl] phosphate (CID 153067906) is 1,3-bis[[1,3-bis[[hydroxy(pentan-3-yloxy)phosphoryl]oxy]propan-2-yloxy-hydroxyphosphoryl]oxy]propan-2-yl [3-[1,3-bis[[1,3-bis[[oxido(pentan-3-yloxy)phosphoryl]oxy]propan-2-yloxy-oxidophosphoryl]oxy]propan-2-yloxy-oxidophosphoryl]oxy-2-methylpropyl] phosphate.
What is the SMILES notation for 1,3-bis[[1,3-bis[[hydroxy(pentan-3-yloxy)phosphoryl]oxy]propan-2-yloxy-hydroxyphosphoryl]oxy]propan-2-yl [3-[1,3-bis[[1,3-bis[[oxido(pentan-3-yloxy)phosphoryl]oxy]propan-2-yloxy-oxidophosphoryl]oxy]propan-2-yloxy-oxidophosphoryl]oxy-2-methylpropyl] phosphate?
The canonical SMILES for 1,3-bis[[1,3-bis[[hydroxy(pentan-3-yloxy)phosphoryl]oxy]propan-2-yloxy-hydroxyphosphoryl]oxy]propan-2-yl [3-[1,3-bis[[1,3-bis[[oxido(pentan-3-yloxy)phosphoryl]oxy]propan-2-yloxy-oxidophosphoryl]oxy]propan-2-yloxy-oxidophosphoryl]oxy-2-methylpropyl] phosphate is CCC(CC)OP(=O)([O-])OCC(COP(=O)([O-])OC(CC)CC)OP(=O)([O-])OCC(COP(=O)([O-])OC(COP(=O)([O-])OC(CC)CC)COP(=O)([O-])OC(CC)CC)OP(=O)([O-])OCC(C)COP(=O)([O-])OC(COP(=O)(O)OC(COP(=O)(O)OC(CC)CC)COP(=O)(O)OC(CC)CC)COP(=O)(O)OC(COP(=O)(O)OC(CC)CC)COP(=O)(O)OC(CC)CC.
What is the InChIKey of 1,3-bis[[1,3-bis[[hydroxy(pentan-3-yloxy)phosphoryl]oxy]propan-2-yloxy-hydroxyphosphoryl]oxy]propan-2-yl [3-[1,3-bis[[1,3-bis[[oxido(pentan-3-yloxy)phosphoryl]oxy]propan-2-yloxy-oxidophosphoryl]oxy]propan-2-yloxy-oxidophosphoryl]oxy-2-methylpropyl] phosphate?
The InChIKey is VKTDUQJESCGUNY-UHFFFAOYSA-F. The full InChI is InChI=1S/C62H140O56P14/c1-18-49(19-2)105-121(67,68)93-36-59(37-94-122(69,70)106-50(20-3)21-4)115-129(83,84)101-44-57(45-102-130(85,86)116-60(38-95-123(71,72)107-51(22-5)23-6)39-96-124(73,74)108-52(24-7)25-8)113-119(63,64)91-34-48(17)35-92-120(65,66)114-58(46-103-131(87,88)117-61(40-97-125(75,76)109-53(26-9)27-10)41-98-126(77,78)110-54(28-11)29-12)47-104-132(89,90)118-62(42-99-127(79,80)111-55(30-13)31-14)43-100-128(81,82)112-56(32-15)33-16/h48-62H,18-47H2,1-17H3,(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)/p-8.
What are the key properties of 1,3-bis[[1,3-bis[[hydroxy(pentan-3-yloxy)phosphoryl]oxy]propan-2-yloxy-hydroxyphosphoryl]oxy]propan-2-yl [3-[1,3-bis[[1,3-bis[[oxido(pentan-3-yloxy)phosphoryl]oxy]propan-2-yloxy-oxidophosphoryl]oxy]propan-2-yloxy-oxidophosphoryl]oxy-2-methylpropyl] phosphate?
1,3-bis[[1,3-bis[[hydroxy(pentan-3-yloxy)phosphoryl]oxy]propan-2-yloxy-hydroxyphosphoryl]oxy]propan-2-yl [3-[1,3-bis[[1,3-bis[[oxido(pentan-3-yloxy)phosphoryl]oxy]propan-2-yloxy-oxidophosphoryl]oxy]propan-2-yloxy-oxidophosphoryl]oxy-2-methylpropyl] phosphate has a molecular weight of 2207.32 g/mol, XLogP of 10.16, 86 rotatable bonds, 6 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[[1,3-bis[[hydroxy(pentan-3-yloxy)phosphoryl]oxy]propan-2-yloxy-hydroxyphosphoryl]oxy]propan-2-yl [3-[1,3-bis[[1,3-bis[[oxido(pentan-3-yloxy)phosphoryl]oxy]propan-2-yloxy-oxidophosphoryl]oxy]propan-2-yloxy-oxidophosphoryl]oxy-2-methylpropyl] phosphate is sourced from PubChem (CID 153067906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).