[1-hydroxy-3-[hydroxy-(3-hydroxy-2-octanoyloxypropoxy)phosphoryl]oxypropan-2-yl] pentadecanoate

C29H57O10P — CID 138130296

IUPAC[1-hydroxy-3-[hydroxy-(3-hydroxy-2-octanoyloxypropoxy)phosphoryl]oxypropan-2-yl] pentadecanoate
SMILESCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCC
InChIInChI=1S/C29H57O10P/c1-3-5-7-9-10-11-12-13-14-15-17-19-21-29(33)39-27(23-31)25-37-40(34,35)36-24-26(22-30)38-28(32)20-18-16-8-6-4-2/h26-27,30-31H,3-25H2,1-2H3,(H,34,35)
InChIKeyBTGWIWZVJPZWAV-UHFFFAOYSA-N
MW596.74 g/mol
LogP6.38
Rot. Bonds29

About [1-hydroxy-3-[hydroxy-(3-hydroxy-2-octanoyloxypropoxy)phosphoryl]oxypropan-2-yl] pentadecanoate

[1-hydroxy-3-[hydroxy-(3-hydroxy-2-octanoyloxypropoxy)phosphoryl]oxypropan-2-yl] pentadecanoate (PubChem CID 138130296) has the molecular formula C29H57O10P and a molecular weight of 596.74 g/mol. Its IUPAC name is [1-hydroxy-3-[hydroxy-(3-hydroxy-2-octanoyloxypropoxy)phosphoryl]oxypropan-2-yl] pentadecanoate.

Molecular Properties

Compound Name[1-hydroxy-3-[hydroxy-(3-hydroxy-2-octanoyloxypropoxy)phosphoryl]oxypropan-2-yl] pentadecanoate
PubChem CID138130296
Molecular FormulaC29H57O10P
Molecular Weight596.74 g/mol
Exact Mass596.37
IUPAC Name[1-hydroxy-3-[hydroxy-(3-hydroxy-2-octanoyloxypropoxy)phosphoryl]oxypropan-2-yl] pentadecanoate
SMILESCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCC
InChIInChI=1S/C29H57O10P/c1-3-5-7-9-10-11-12-13-14-15-17-19-21-29(33)39-27(23-31)25-37-40(34,35)36-24-26(22-30)38-28(32)20-18-16-8-6-4-2/h26-27,30-31H,3-25H2,1-2H3,(H,34,35)
InChIKeyBTGWIWZVJPZWAV-UHFFFAOYSA-N
XLogP6.38
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds29
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.74
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [1-hydroxy-3-[hydroxy-(3-hydroxy-2-octanoyloxypropoxy)phosphoryl]oxypropan-2-yl] pentadecanoate 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

[1-hydroxy-3-[hydroxy-(3-hydroxy-2-nonanoyloxypropoxy)phosphoryl]oxypropan-2-yl] henicosanoate
CID 138234615
[1-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] heptacosanoate
CID 138123819
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-tridecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] nonadecanoate
CID 138225186
[1-[(2-hexanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tricosanoate
CID 138229478
[1-[(2-decanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate
CID 138231386
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-tridecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] octadecanoate
CID 138168967
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-octanoyloxypropoxy)phosphoryl]oxypropan-2-yl] pentacosanoate
CID 138184940
[1-[(2-heptanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tetradecanoate
CID 138299295
[1-[(2-docosanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate
CID 138276977
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-octanoyloxypropoxy)phosphoryl]oxypropan-2-yl] octanoate
CID 122371171
[1-[(2-heptadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] henicosanoate
CID 138238203
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-pentanoyloxypropoxy)phosphoryl]oxypropan-2-yl] octanoate
CID 138149022

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-3-[hydroxy-(3-hydroxy-2-octanoyloxypropoxy)phosphoryl]oxypropan-2-yl] pentadecanoate?
The IUPAC name of [1-hydroxy-3-[hydroxy-(3-hydroxy-2-octanoyloxypropoxy)phosphoryl]oxypropan-2-yl] pentadecanoate (CID 138130296) is [1-hydroxy-3-[hydroxy-(3-hydroxy-2-octanoyloxypropoxy)phosphoryl]oxypropan-2-yl] pentadecanoate.
What is the SMILES notation for [1-hydroxy-3-[hydroxy-(3-hydroxy-2-octanoyloxypropoxy)phosphoryl]oxypropan-2-yl] pentadecanoate?
The canonical SMILES for [1-hydroxy-3-[hydroxy-(3-hydroxy-2-octanoyloxypropoxy)phosphoryl]oxypropan-2-yl] pentadecanoate is CCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCC.
What is the InChIKey of [1-hydroxy-3-[hydroxy-(3-hydroxy-2-octanoyloxypropoxy)phosphoryl]oxypropan-2-yl] pentadecanoate?
The InChIKey is BTGWIWZVJPZWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H57O10P/c1-3-5-7-9-10-11-12-13-14-15-17-19-21-29(33)39-27(23-31)25-37-40(34,35)36-24-26(22-30)38-28(32)20-18-16-8-6-4-2/h26-27,30-31H,3-25H2,1-2H3,(H,34,35).
What are the key properties of [1-hydroxy-3-[hydroxy-(3-hydroxy-2-octanoyloxypropoxy)phosphoryl]oxypropan-2-yl] pentadecanoate?
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-octanoyloxypropoxy)phosphoryl]oxypropan-2-yl] pentadecanoate has a molecular weight of 596.74 g/mol, XLogP of 6.38, 29 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-3-[hydroxy-(3-hydroxy-2-octanoyloxypropoxy)phosphoryl]oxypropan-2-yl] pentadecanoate is sourced from PubChem (CID 138130296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).