[(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl] [(2S)-2,3-dioctoxypropyl] hydrogen phosphate

C25H54O20P4 — CID 10395544

IUPAC[(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl] [(2S)-2,3-dioctoxypropyl] hydrogen phosphate
SMILESCCCCCCCCOC[C@@H](COP(=O)(O)OC1[C@H](O)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O)OCCCCCCCC
InChIInChI=1S/C25H54O20P4/c1-3-5-7-9-11-13-15-39-17-19(40-16-14-12-10-8-6-4-2)18-41-49(37,38)45-22-20(26)23(42-46(28,29)30)25(44-48(34,35)36)24(21(22)27)43-47(31,32)33/h19-27H,3-18H2,1-2H3,(H,37,38)(H2,28,29,30)(H2,31,32,33)(H2,34,35,36)/t19-,20-,21-,22?,23-,24+,25?/m0/s1
InChIKeyYLLZVDOGWQMEMK-VMAURPJHSA-N
MW798.58 g/mol
LogP2.78
Rot. Bonds28

About [(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl] [(2S)-2,3-dioctoxypropyl] hydrogen phosphate

[(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl] [(2S)-2,3-dioctoxypropyl] hydrogen phosphate (PubChem CID 10395544) has the molecular formula C25H54O20P4 and a molecular weight of 798.58 g/mol. Its IUPAC name is [(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl] [(2S)-2,3-dioctoxypropyl] hydrogen phosphate.

Molecular Properties

Compound Name[(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl] [(2S)-2,3-dioctoxypropyl] hydrogen phosphate
PubChem CID10395544
Molecular FormulaC25H54O20P4
Molecular Weight798.58 g/mol
Exact Mass798.22
IUPAC Name[(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl] [(2S)-2,3-dioctoxypropyl] hydrogen phosphate
SMILESCCCCCCCCOC[C@@H](COP(=O)(O)OC1[C@H](O)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O)OCCCCCCCC
InChIInChI=1S/C25H54O20P4/c1-3-5-7-9-11-13-15-39-17-19(40-16-14-12-10-8-6-4-2)18-41-49(37,38)45-22-20(26)23(42-46(28,29)30)25(44-48(34,35)36)24(21(22)27)43-47(31,32)33/h19-27H,3-18H2,1-2H3,(H,37,38)(H2,28,29,30)(H2,31,32,33)(H2,34,35,36)/t19-,20-,21-,22?,23-,24+,25?/m0/s1
InChIKeyYLLZVDOGWQMEMK-VMAURPJHSA-N
XLogP2.78
TPSA314.96 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500798.58
LogP ≤ 52.78
H-Bond Donors ≤ 59
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)-3-(8-aminooctoxy)-2-octoxypropyl] [(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl] hydrogen phosphate
CID 102007259
[(2R)-3-(8-aminooctoxy)-2-octoxypropyl] [(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl] hydrogen phosphate
CID 102007253
[(1R,2R,3S,4R,5S,6R)-2-amino-3,4,5,6-tetrahydroxycyclohexyl] [(2S)-2,3-dihexoxypropyl] hydrogen phosphate;azane
CID 46223660
benzyl N-[8-[(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octoxypropoxy]octyl]carbamate
CID 102007257
[(2S)-1-hydroxy-3-pentoxypropan-2-yl] (2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl) hydrogen phosphate
CID 87697892
2,3-didecoxypropyl dihydrogen phosphate
CID 87439612
[(2R)-3-hexadecoxy-2-hydroxypropyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 11398846
[(2R)-3-hexadecoxy-2-hydroxypropyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 52928630
[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-pentadecoxypropan-2-yl] henicosanoate
CID 165212689
[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-octadecoxypropan-2-yl] pentadecanoate
CID 52928437
[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tetradecoxypropan-2-yl] tricosanoate
CID 165317777
[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tetracosoxypropan-2-yl] tridecanoate
CID 165217468

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl] [(2S)-2,3-dioctoxypropyl] hydrogen phosphate?
The IUPAC name of [(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl] [(2S)-2,3-dioctoxypropyl] hydrogen phosphate (CID 10395544) is [(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl] [(2S)-2,3-dioctoxypropyl] hydrogen phosphate.
What is the SMILES notation for [(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl] [(2S)-2,3-dioctoxypropyl] hydrogen phosphate?
The canonical SMILES for [(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl] [(2S)-2,3-dioctoxypropyl] hydrogen phosphate is CCCCCCCCOC[C@@H](COP(=O)(O)OC1[C@H](O)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O)OCCCCCCCC.
What is the InChIKey of [(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl] [(2S)-2,3-dioctoxypropyl] hydrogen phosphate?
The InChIKey is YLLZVDOGWQMEMK-VMAURPJHSA-N. The full InChI is InChI=1S/C25H54O20P4/c1-3-5-7-9-11-13-15-39-17-19(40-16-14-12-10-8-6-4-2)18-41-49(37,38)45-22-20(26)23(42-46(28,29)30)25(44-48(34,35)36)24(21(22)27)43-47(31,32)33/h19-27H,3-18H2,1-2H3,(H,37,38)(H2,28,29,30)(H2,31,32,33)(H2,34,35,36)/t19-,20-,21-,22?,23-,24+,25?/m0/s1.
What are the key properties of [(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl] [(2S)-2,3-dioctoxypropyl] hydrogen phosphate?
[(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl] [(2S)-2,3-dioctoxypropyl] hydrogen phosphate has a molecular weight of 798.58 g/mol, XLogP of 2.78, 28 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl] [(2S)-2,3-dioctoxypropyl] hydrogen phosphate is sourced from PubChem (CID 10395544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).