[3-[[(2S)-2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2S)-2,3-bis(3,7,11,15-tetramethylhexadecoxy)propyl] hydrogen phosphate

C89H182O13P2 — CID 42607499

IUPAC[3-[[(2S)-2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2S)-2,3-bis(3,7,11,15-tetramethylhexadecoxy)propyl] hydrogen phosphate
SMILESCC(C)CCCC(C)CCCC(C)CCCC(C)CCOC[C@@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@H](COCCC(C)CCCC(C)CCCC(C)CCCC(C)C)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C89H182O13P2/c1-71(2)33-21-37-75(9)41-25-45-79(13)49-29-53-83(17)57-61-95-67-88(97-63-59-85(19)55-31-51-81(15)47-27-43-77(11)39-23-35-73(5)6)69-101-103(91,92)99-65-87(90)66-100-104(93,94)102-70-89(98-64-60-86(20)56-32-52-82(16)48-28-44-78(12)40-24-36-74(7)8)68-96-62-58-84(18)54-30-50-80(14)46-26-42-76(10)38-22-34-72(3)4/h71-90H,21-70H2,1-20H3,(H,91,92)(H,93,94)/t75?,76?,77?,78?,79?,80?,81?,82?,83?,84?,85?,86?,87?,88-,89-/m0/s1
InChIKeySQGBWVNCNCINNV-SQTDDYATSA-N
MW1522.37 g/mol
LogP27.28
Rot. Bonds78

About [3-[[(2S)-2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2S)-2,3-bis(3,7,11,15-tetramethylhexadecoxy)propyl] hydrogen phosphate

[3-[[(2S)-2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2S)-2,3-bis(3,7,11,15-tetramethylhexadecoxy)propyl] hydrogen phosphate (PubChem CID 42607499) has the molecular formula C89H182O13P2 and a molecular weight of 1522.37 g/mol. Its IUPAC name is [3-[[(2S)-2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2S)-2,3-bis(3,7,11,15-tetramethylhexadecoxy)propyl] hydrogen phosphate.

Molecular Properties

Compound Name[3-[[(2S)-2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2S)-2,3-bis(3,7,11,15-tetramethylhexadecoxy)propyl] hydrogen phosphate
PubChem CID42607499
Molecular FormulaC89H182O13P2
Molecular Weight1522.37 g/mol
Exact Mass1521.31
IUPAC Name[3-[[(2S)-2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2S)-2,3-bis(3,7,11,15-tetramethylhexadecoxy)propyl] hydrogen phosphate
SMILESCC(C)CCCC(C)CCCC(C)CCCC(C)CCOC[C@@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@H](COCCC(C)CCCC(C)CCCC(C)CCCC(C)C)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C89H182O13P2/c1-71(2)33-21-37-75(9)41-25-45-79(13)49-29-53-83(17)57-61-95-67-88(97-63-59-85(19)55-31-51-81(15)47-27-43-77(11)39-23-35-73(5)6)69-101-103(91,92)99-65-87(90)66-100-104(93,94)102-70-89(98-64-60-86(20)56-32-52-82(16)48-28-44-78(12)40-24-36-74(7)8)68-96-62-58-84(18)54-30-50-80(14)46-26-42-76(10)38-22-34-72(3)4/h71-90H,21-70H2,1-20H3,(H,91,92)(H,93,94)/t75?,76?,77?,78?,79?,80?,81?,82?,83?,84?,85?,86?,87?,88-,89-/m0/s1
InChIKeySQGBWVNCNCINNV-SQTDDYATSA-N
XLogP27.28
TPSA168.67 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds78
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001522.37
LogP ≤ 527.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [3-[[(2S)-2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2S)-2,3-bis(3,7,11,15-tetramethylhexadecoxy)propyl] hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-3-[[(2S)-2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 72734314
(2S)-2-amino-3-[hydroxy-[(2S)-2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecoxy]-3-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]phosphoryl]oxypropanoic acid
CID 126961239
3-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]-2-(3,7,11-trimethyldodecoxy)propan-1-ol
CID 18609816
[(2R)-2,3-dihydroxypropyl] [(2S)-2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecoxy]-3-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl] phosphate
CID 126961139
[(2R)-2,3-bis(3,7,11,15,19-pentamethylicosoxy)propyl] [(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate
CID 100956327
[2-methoxy-3-(7,11,15-trimethylhexadecoxy)propyl] 2-(methylamino)ethyl hydrogen phosphate
CID 54514426
2-[2-[2-[2-[2-[2-[2-[2-[(2S)-2,3-bis[(7S,11S)-3,7,11,15-tetramethylhexadecoxy]propoxy]-1,1,2,2-tetradeuterioethoxy]-1,1,2,2-tetradeuterioethoxy]-1,1,2,2-tetradeuterioethoxy]-1,1,2,2-tetradeuterioethoxy]-1,1,2,2-tetradeuterioethoxy]-1,1,2,2-tetradeuterioethoxy]-1,1,2,2-tetradeuterioethoxy]-1,1,2,2-tetradeuterioethanol
CID 24806917
1-[3-[2-[2-[2-[2-[2-[2-[3-[3-[2-[2-[2-[2-[2-[2-[2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyldisulfanyl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propoxy]-3,7,11,15-tetramethylhexadecane
CID 102516230
[2-hydroxy-3-[hydroxy-[(2R)-3-[(Z)-16-oxohexadec-8-enoxy]-2-[(Z)-18-oxooctadec-10-enoxy]propoxy]phosphoryl]oxypropyl] [(2R)-3-[(Z)-16-oxohexadec-8-enoxy]-2-[(Z)-18-oxooctadec-10-enoxy]propyl] hydrogen phosphate
CID 156908145
2-[hydroxy(3,7,11-trimethyldodecoxy)phosphoryl]oxyethyl-trimethylazanium
CID 14856205
2,3-dihydroxypropyl 16-methylheptadecyl hydrogen phosphate
CID 87276102
tris(3,7,11-trimethyldodecyl) phosphate
CID 54444487

Frequently Asked Questions

What is the IUPAC name of [3-[[(2S)-2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2S)-2,3-bis(3,7,11,15-tetramethylhexadecoxy)propyl] hydrogen phosphate?
The IUPAC name of [3-[[(2S)-2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2S)-2,3-bis(3,7,11,15-tetramethylhexadecoxy)propyl] hydrogen phosphate (CID 42607499) is [3-[[(2S)-2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2S)-2,3-bis(3,7,11,15-tetramethylhexadecoxy)propyl] hydrogen phosphate.
What is the SMILES notation for [3-[[(2S)-2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2S)-2,3-bis(3,7,11,15-tetramethylhexadecoxy)propyl] hydrogen phosphate?
The canonical SMILES for [3-[[(2S)-2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2S)-2,3-bis(3,7,11,15-tetramethylhexadecoxy)propyl] hydrogen phosphate is CC(C)CCCC(C)CCCC(C)CCCC(C)CCOC[C@@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@H](COCCC(C)CCCC(C)CCCC(C)CCCC(C)C)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of [3-[[(2S)-2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2S)-2,3-bis(3,7,11,15-tetramethylhexadecoxy)propyl] hydrogen phosphate?
The InChIKey is SQGBWVNCNCINNV-SQTDDYATSA-N. The full InChI is InChI=1S/C89H182O13P2/c1-71(2)33-21-37-75(9)41-25-45-79(13)49-29-53-83(17)57-61-95-67-88(97-63-59-85(19)55-31-51-81(15)47-27-43-77(11)39-23-35-73(5)6)69-101-103(91,92)99-65-87(90)66-100-104(93,94)102-70-89(98-64-60-86(20)56-32-52-82(16)48-28-44-78(12)40-24-36-74(7)8)68-96-62-58-84(18)54-30-50-80(14)46-26-42-76(10)38-22-34-72(3)4/h71-90H,21-70H2,1-20H3,(H,91,92)(H,93,94)/t75?,76?,77?,78?,79?,80?,81?,82?,83?,84?,85?,86?,87?,88-,89-/m0/s1.
What are the key properties of [3-[[(2S)-2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2S)-2,3-bis(3,7,11,15-tetramethylhexadecoxy)propyl] hydrogen phosphate?
[3-[[(2S)-2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2S)-2,3-bis(3,7,11,15-tetramethylhexadecoxy)propyl] hydrogen phosphate has a molecular weight of 1522.37 g/mol, XLogP of 27.28, 78 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2S)-2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2S)-2,3-bis(3,7,11,15-tetramethylhexadecoxy)propyl] hydrogen phosphate is sourced from PubChem (CID 42607499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).