[(2S)-2-hexadecanoyloxy-3-[hydroxy-[(1S,2S,3S,4S,5R,6S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate

C41H80O16P2 — CID 178202107

IUPAC[(2S)-2-hexadecanoyloxy-3-[hydroxy-[(1S,2S,3S,4S,5R,6S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)O[C@@H]1[C@@H](O)[C@H](OP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C41H80O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)53-31-33(55-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-54-59(51,52)57-41-38(46)36(44)37(45)40(39(41)47)56-58(48,49)50/h33,36-41,44-47H,3-32H2,1-2H3,(H,51,52)(H2,48,49,50)/t33-,36-,37-,38-,39-,40+,41-/m0/s1
InChIKeySZPQTEWIRPXBTC-RSPWXRHTSA-N
MW891.02 g/mol
LogP7.84
Rot. Bonds38

About [(2S)-2-hexadecanoyloxy-3-[hydroxy-[(1S,2S,3S,4S,5R,6S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate

[(2S)-2-hexadecanoyloxy-3-[hydroxy-[(1S,2S,3S,4S,5R,6S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate (PubChem CID 178202107) has the molecular formula C41H80O16P2 and a molecular weight of 891.02 g/mol. Its IUPAC name is [(2S)-2-hexadecanoyloxy-3-[hydroxy-[(1S,2S,3S,4S,5R,6S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate.

Molecular Properties

Compound Name[(2S)-2-hexadecanoyloxy-3-[hydroxy-[(1S,2S,3S,4S,5R,6S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
PubChem CID178202107
Molecular FormulaC41H80O16P2
Molecular Weight891.02 g/mol
Exact Mass890.49
IUPAC Name[(2S)-2-hexadecanoyloxy-3-[hydroxy-[(1S,2S,3S,4S,5R,6S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)O[C@@H]1[C@@H](O)[C@H](OP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C41H80O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)53-31-33(55-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-54-59(51,52)57-41-38(46)36(44)37(45)40(39(41)47)56-58(48,49)50/h33,36-41,44-47H,3-32H2,1-2H3,(H,51,52)(H2,48,49,50)/t33-,36-,37-,38-,39-,40+,41-/m0/s1
InChIKeySZPQTEWIRPXBTC-RSPWXRHTSA-N
XLogP7.84
TPSA256.04 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds38
Heavy Atoms59
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500891.02
LogP ≤ 57.84
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] octadecanoate
CID 131750481
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(1R,2R,4R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
CID 171125642
[(2R)-3-[hydroxy-[(1S,2R,4S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate
CID 171126455
[2-hexadecanoyloxy-3-[hydroxy-[(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
CID 10463427
[(2R)-3-[hydroxy-[(1R,2R,3S,4R,5R,6R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate
CID 99649229
[3-[hydroxy-(2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl)oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate
CID 53394548
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 17-aminoheptadecanoate
CID 89019937
[(2R)-3-[[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-5-(32P)phosphonooxy-3,4-diphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 11970250
[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] docosanoate
CID 52928408
[(2R)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] nonadecanoate
CID 134759673
[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-icosanoyloxypropan-2-yl] hexacosanoate
CID 133034741
[(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-tetradecanoyloxypropyl] henicosanoate
CID 52928275

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hexadecanoyloxy-3-[hydroxy-[(1S,2S,3S,4S,5R,6S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate?
The IUPAC name of [(2S)-2-hexadecanoyloxy-3-[hydroxy-[(1S,2S,3S,4S,5R,6S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate (CID 178202107) is [(2S)-2-hexadecanoyloxy-3-[hydroxy-[(1S,2S,3S,4S,5R,6S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate.
What is the SMILES notation for [(2S)-2-hexadecanoyloxy-3-[hydroxy-[(1S,2S,3S,4S,5R,6S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate?
The canonical SMILES for [(2S)-2-hexadecanoyloxy-3-[hydroxy-[(1S,2S,3S,4S,5R,6S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)O[C@@H]1[C@@H](O)[C@H](OP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(2S)-2-hexadecanoyloxy-3-[hydroxy-[(1S,2S,3S,4S,5R,6S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate?
The InChIKey is SZPQTEWIRPXBTC-RSPWXRHTSA-N. The full InChI is InChI=1S/C41H80O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)53-31-33(55-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-54-59(51,52)57-41-38(46)36(44)37(45)40(39(41)47)56-58(48,49)50/h33,36-41,44-47H,3-32H2,1-2H3,(H,51,52)(H2,48,49,50)/t33-,36-,37-,38-,39-,40+,41-/m0/s1.
What are the key properties of [(2S)-2-hexadecanoyloxy-3-[hydroxy-[(1S,2S,3S,4S,5R,6S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate?
[(2S)-2-hexadecanoyloxy-3-[hydroxy-[(1S,2S,3S,4S,5R,6S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate has a molecular weight of 891.02 g/mol, XLogP of 7.84, 38 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hexadecanoyloxy-3-[hydroxy-[(1S,2S,3S,4S,5R,6S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate is sourced from PubChem (CID 178202107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).