[(2S)-3-[[(2S)-3-[[(2S)-3-[[(2S)-3-[[(2S)-3-[6-aminohexoxy(hydroxy)phosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2R)-3-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hydrogen phosphate

C30H67NO36P6 — CID 54671881

IUPAC[(2S)-3-[[(2S)-3-[[(2S)-3-[[(2S)-3-[[(2S)-3-[6-aminohexoxy(hydroxy)phosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2R)-3-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hydrogen phosphate
SMILESNCCCCCCOP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](CO)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C30H67NO36P6/c31-5-3-1-2-4-6-54-68(42,43)55-9-20(34)10-56-69(44,45)57-11-21(35)12-58-70(46,47)59-13-22(36)14-60-71(48,49)61-15-23(37)16-62-72(50,51)63-17-24(38)18-64-73(52,53)65-19-25(7-32)66-30-29(41)28(40)27(39)26(8-33)67-30/h20-30,32-41H,1-19,31H2,(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)/t20-,21-,22-,23-,24-,25+,26+,27+,28-,29+,30-/m0/s1
InChIKeyXEOJEGCDUXCRMN-OMHRPFFQSA-N
MW1203.68 g/mol
LogP-4.71
Rot. Bonds44

About [(2S)-3-[[(2S)-3-[[(2S)-3-[[(2S)-3-[[(2S)-3-[6-aminohexoxy(hydroxy)phosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2R)-3-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hydrogen phosphate

[(2S)-3-[[(2S)-3-[[(2S)-3-[[(2S)-3-[[(2S)-3-[6-aminohexoxy(hydroxy)phosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2R)-3-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hydrogen phosphate (PubChem CID 54671881) has the molecular formula C30H67NO36P6 and a molecular weight of 1203.68 g/mol. Its IUPAC name is [(2S)-3-[[(2S)-3-[[(2S)-3-[[(2S)-3-[[(2S)-3-[6-aminohexoxy(hydroxy)phosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2R)-3-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hydrogen phosphate.

Molecular Properties

Compound Name[(2S)-3-[[(2S)-3-[[(2S)-3-[[(2S)-3-[[(2S)-3-[6-aminohexoxy(hydroxy)phosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2R)-3-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hydrogen phosphate
PubChem CID54671881
Molecular FormulaC30H67NO36P6
Molecular Weight1203.68 g/mol
Exact Mass1203.19
IUPAC Name[(2S)-3-[[(2S)-3-[[(2S)-3-[[(2S)-3-[[(2S)-3-[6-aminohexoxy(hydroxy)phosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2R)-3-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hydrogen phosphate
SMILESNCCCCCCOP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](CO)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C30H67NO36P6/c31-5-3-1-2-4-6-54-68(42,43)55-9-20(34)10-56-69(44,45)57-11-21(35)12-58-70(46,47)59-13-22(36)14-60-71(48,49)61-15-23(37)16-62-72(50,51)63-17-24(38)18-64-73(52,53)65-19-25(7-32)66-30-29(41)28(40)27(39)26(8-33)67-30/h20-30,32-41H,1-19,31H2,(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)/t20-,21-,22-,23-,24-,25+,26+,27+,28-,29+,30-/m0/s1
InChIKeyXEOJEGCDUXCRMN-OMHRPFFQSA-N
XLogP-4.71
TPSA581.34 Ų
H-Bond Donors17
H-Bond Acceptors31
Rotatable Bonds44
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001203.68
LogP ≤ 5-4.71
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze [(2S)-3-[[(2S)-3-[[(2S)-3-[[(2S)-3-[[(2S)-3-[6-aminohexoxy(hydroxy)phosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2R)-3-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hydrogen phosphate with MolForge

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Related Compounds

[3-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] dihydrogen phosphate
CID 3384528
2-(1-hydroxy-3-methoxypropan-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163532338
(2S,3R,4S,5S,6R)-2-(1,3-dihydroxypropan-2-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10106330
[3-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] acetate
CID 101277416
2,3-dihydroxypropyl [(2S,3S,5R,6S)-3,4,5-trihydroxy-2,6-bis[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl] hydrogen phosphate
CID 91268485
(2R,3R,4S,5S,6R)-2-(12-aminododecoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102598755
(2R,3S,4S,5S,6R)-2-(4-aminobutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66764747
[3-[hydroxy-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
CID 59819483
[(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2,3-dihydroxypropyl hydrogen phosphate
CID 91859332
[(2R)-2-hexadecoxybutyl] [1-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hydrogen phosphate
CID 70826544
(2R,3R,4S,5R)-N-(8-aminooctyl)-2,3,5,6-tetrahydroxy-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
CID 142036976
[3-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxypropyl] 2,3-dihydroxypropyl hydrogen phosphate
CID 146017248

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[[(2S)-3-[[(2S)-3-[[(2S)-3-[[(2S)-3-[6-aminohexoxy(hydroxy)phosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2R)-3-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hydrogen phosphate?
The IUPAC name of [(2S)-3-[[(2S)-3-[[(2S)-3-[[(2S)-3-[[(2S)-3-[6-aminohexoxy(hydroxy)phosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2R)-3-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hydrogen phosphate (CID 54671881) is [(2S)-3-[[(2S)-3-[[(2S)-3-[[(2S)-3-[[(2S)-3-[6-aminohexoxy(hydroxy)phosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2R)-3-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hydrogen phosphate.
What is the SMILES notation for [(2S)-3-[[(2S)-3-[[(2S)-3-[[(2S)-3-[[(2S)-3-[6-aminohexoxy(hydroxy)phosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2R)-3-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hydrogen phosphate?
The canonical SMILES for [(2S)-3-[[(2S)-3-[[(2S)-3-[[(2S)-3-[[(2S)-3-[6-aminohexoxy(hydroxy)phosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2R)-3-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hydrogen phosphate is NCCCCCCOP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](CO)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2S)-3-[[(2S)-3-[[(2S)-3-[[(2S)-3-[[(2S)-3-[6-aminohexoxy(hydroxy)phosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2R)-3-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hydrogen phosphate?
The InChIKey is XEOJEGCDUXCRMN-OMHRPFFQSA-N. The full InChI is InChI=1S/C30H67NO36P6/c31-5-3-1-2-4-6-54-68(42,43)55-9-20(34)10-56-69(44,45)57-11-21(35)12-58-70(46,47)59-13-22(36)14-60-71(48,49)61-15-23(37)16-62-72(50,51)63-17-24(38)18-64-73(52,53)65-19-25(7-32)66-30-29(41)28(40)27(39)26(8-33)67-30/h20-30,32-41H,1-19,31H2,(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)/t20-,21-,22-,23-,24-,25+,26+,27+,28-,29+,30-/m0/s1.
What are the key properties of [(2S)-3-[[(2S)-3-[[(2S)-3-[[(2S)-3-[[(2S)-3-[6-aminohexoxy(hydroxy)phosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2R)-3-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hydrogen phosphate?
[(2S)-3-[[(2S)-3-[[(2S)-3-[[(2S)-3-[[(2S)-3-[6-aminohexoxy(hydroxy)phosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2R)-3-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hydrogen phosphate has a molecular weight of 1203.68 g/mol, XLogP of -4.71, 44 rotatable bonds, 17 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[[(2S)-3-[[(2S)-3-[[(2S)-3-[[(2S)-3-[6-aminohexoxy(hydroxy)phosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2R)-3-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hydrogen phosphate is sourced from PubChem (CID 54671881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).