[(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl] [(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl] hydrogen phosphate

C39H79O8P — CID 162680185

IUPAC[(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl] [(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl] hydrogen phosphate
SMILESCCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP(=O)(O)O[C@@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C39H79O8P/c1-7-8-9-10-11-17-30(2)18-12-19-31(3)20-13-21-32(4)22-14-23-33(5)24-15-25-34(6)26-16-27-46-48(44,45)47-36-28-35(29-40)37(41)39(43)38(36)42/h30-43H,7-29H2,1-6H3,(H,44,45)/t30-,31-,32-,33-,34-,35+,36+,37+,38+,39-/m0/s1
InChIKeyIWZOWMVCZCJZJF-ZTZKFORPSA-N
MW707.03 g/mol
LogP9.59
Rot. Bonds30

About [(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl] [(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl] hydrogen phosphate

[(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl] [(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl] hydrogen phosphate (PubChem CID 162680185) has the molecular formula C39H79O8P and a molecular weight of 707.03 g/mol. Its IUPAC name is [(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl] [(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl] hydrogen phosphate.

Molecular Properties

Compound Name[(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl] [(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl] hydrogen phosphate
PubChem CID162680185
Molecular FormulaC39H79O8P
Molecular Weight707.03 g/mol
Exact Mass706.55
IUPAC Name[(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl] [(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl] hydrogen phosphate
SMILESCCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP(=O)(O)O[C@@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C39H79O8P/c1-7-8-9-10-11-17-30(2)18-12-19-31(3)20-13-21-32(4)22-14-23-33(5)24-15-25-34(6)26-16-27-46-48(44,45)47-36-28-35(29-40)37(41)39(43)38(36)42/h30-43H,7-29H2,1-6H3,(H,44,45)/t30-,31-,32-,33-,34-,35+,36+,37+,38+,39-/m0/s1
InChIKeyIWZOWMVCZCJZJF-ZTZKFORPSA-N
XLogP9.59
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.03
LogP ≤ 59.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl] [(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl] hydrogen phosphate with MolForge

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Related Compounds

[(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylhexacosyl] [(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
CID 52929803
[(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylpentacosyl] [(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
CID 52929802
4,8,12,16,20-pentamethylheptacosyl [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 101164301
4,8,12,16,20-pentamethylpentacosyl [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 101164303
[(4S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl] octanoate
CID 59971088
hentetracontyl [(2R)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 155649833
bis(2-methylheptadecyl) hydrogen phosphate
CID 102070249
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (10R)-10-methyloctadecanoate
CID 71489981
7-methyldecyl dihydrogen phosphate
CID 19881894
hexadecyl hexyl hydrogen phosphate
CID 15132676
hexyl nonyl hydrogen phosphate
CID 23169649
decyl dodecyl hydrogen phosphate
CID 20810618

Frequently Asked Questions

What is the IUPAC name of [(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl] [(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl] hydrogen phosphate?
The IUPAC name of [(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl] [(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl] hydrogen phosphate (CID 162680185) is [(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl] [(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl] hydrogen phosphate.
What is the SMILES notation for [(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl] [(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl] hydrogen phosphate?
The canonical SMILES for [(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl] [(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl] hydrogen phosphate is CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP(=O)(O)O[C@@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl] [(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl] hydrogen phosphate?
The InChIKey is IWZOWMVCZCJZJF-ZTZKFORPSA-N. The full InChI is InChI=1S/C39H79O8P/c1-7-8-9-10-11-17-30(2)18-12-19-31(3)20-13-21-32(4)22-14-23-33(5)24-15-25-34(6)26-16-27-46-48(44,45)47-36-28-35(29-40)37(41)39(43)38(36)42/h30-43H,7-29H2,1-6H3,(H,44,45)/t30-,31-,32-,33-,34-,35+,36+,37+,38+,39-/m0/s1.
What are the key properties of [(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl] [(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl] hydrogen phosphate?
[(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl] [(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl] hydrogen phosphate has a molecular weight of 707.03 g/mol, XLogP of 9.59, 30 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl] [(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl] hydrogen phosphate is sourced from PubChem (CID 162680185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).