[2-[(Z)-7-[4,6-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] hexadecanoate

C45H81O17P — CID 138243603

IUPAC[2-[(Z)-7-[4,6-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC/C=C\CC1C(O)CC(O)OC1/C=C/C(O)CCCCC
InChIInChI=1S/C45H81O17P/c1-3-5-7-8-9-10-11-12-13-14-15-16-21-25-37(48)58-30-33(31-59-63(56,57)62-45-43(54)41(52)40(51)42(53)44(45)55)60-38(49)26-22-18-17-20-24-34-35(47)29-39(50)61-36(34)28-27-32(46)23-19-6-4-2/h17,20,27-28,32-36,39-47,50-55H,3-16,18-19,21-26,29-31H2,1-2H3,(H,56,57)/b20-17-,28-27+
InChIKeyQGTCZMZMXXGVHA-RVKPKNHYSA-N
MW925.10 g/mol
LogP4.94
Rot. Bonds34

About [2-[(Z)-7-[4,6-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] hexadecanoate

[2-[(Z)-7-[4,6-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] hexadecanoate (PubChem CID 138243603) has the molecular formula C45H81O17P and a molecular weight of 925.10 g/mol. Its IUPAC name is [2-[(Z)-7-[4,6-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] hexadecanoate.

Molecular Properties

Compound Name[2-[(Z)-7-[4,6-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] hexadecanoate
PubChem CID138243603
Molecular FormulaC45H81O17P
Molecular Weight925.10 g/mol
Exact Mass924.52
IUPAC Name[2-[(Z)-7-[4,6-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC/C=C\CC1C(O)CC(O)OC1/C=C/C(O)CCCCC
InChIInChI=1S/C45H81O17P/c1-3-5-7-8-9-10-11-12-13-14-15-16-21-25-37(48)58-30-33(31-59-63(56,57)62-45-43(54)41(52)40(51)42(53)44(45)55)60-38(49)26-22-18-17-20-24-34-35(47)29-39(50)61-36(34)28-27-32(46)23-19-6-4-2/h17,20,27-28,32-36,39-47,50-55H,3-16,18-19,21-26,29-31H2,1-2H3,(H,56,57)/b20-17-,28-27+
InChIKeyQGTCZMZMXXGVHA-RVKPKNHYSA-N
XLogP4.94
TPSA279.43 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds34
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.10
LogP ≤ 54.94
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [2-[(Z)-7-[4,6-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] hexadecanoate 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

[(2R)-1-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] icosanoate
CID 156968007
[(2R)-1-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] octadecanoate
CID 156966968
[(2R)-1-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-icos-11-enoate
CID 156968111
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate
CID 156987312
2-amino-3-[[2-[(Z)-7-[4,6-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 138124424
[(2R)-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-phosphonooxypropyl] 13-methyltetradecanoate
CID 156971013
[(2R)-1-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] 15-methylhexadecanoate
CID 156971222
[(2R)-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-phosphonooxypropyl] 17-methyloctadecanoate
CID 156971428
[(2R)-1-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] 12-methyltetradecanoate
CID 156970290
[(2R)-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] 22-methyltricosanoate
CID 156975581
[(2R)-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 12-methyltridecanoate
CID 156978383
(2S)-2-amino-3-[[(2R)-3-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 156985852

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-7-[4,6-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] hexadecanoate?
The IUPAC name of [2-[(Z)-7-[4,6-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] hexadecanoate (CID 138243603) is [2-[(Z)-7-[4,6-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] hexadecanoate.
What is the SMILES notation for [2-[(Z)-7-[4,6-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] hexadecanoate?
The canonical SMILES for [2-[(Z)-7-[4,6-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC/C=C\CC1C(O)CC(O)OC1/C=C/C(O)CCCCC.
What is the InChIKey of [2-[(Z)-7-[4,6-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] hexadecanoate?
The InChIKey is QGTCZMZMXXGVHA-RVKPKNHYSA-N. The full InChI is InChI=1S/C45H81O17P/c1-3-5-7-8-9-10-11-12-13-14-15-16-21-25-37(48)58-30-33(31-59-63(56,57)62-45-43(54)41(52)40(51)42(53)44(45)55)60-38(49)26-22-18-17-20-24-34-35(47)29-39(50)61-36(34)28-27-32(46)23-19-6-4-2/h17,20,27-28,32-36,39-47,50-55H,3-16,18-19,21-26,29-31H2,1-2H3,(H,56,57)/b20-17-,28-27+.
What are the key properties of [2-[(Z)-7-[4,6-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] hexadecanoate?
[2-[(Z)-7-[4,6-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] hexadecanoate has a molecular weight of 925.10 g/mol, XLogP of 4.94, 34 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-7-[4,6-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] hexadecanoate is sourced from PubChem (CID 138243603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).