[(2R)-2,3-dihydroxypropyl] [(2S,7R,11R,15S,26S,30R,34R)-7,11,15,19,22,26,30,34-octamethyl-1,4-dioxacyclohexatriacont-2-yl]methyl hydrogen phosphate

C46H93O8P — CID 165368745

IUPAC[(2R)-2,3-dihydroxypropyl] [(2S,7R,11R,15S,26S,30R,34R)-7,11,15,19,22,26,30,34-octamethyl-1,4-dioxacyclohexatriacont-2-yl]methyl hydrogen phosphate
SMILESCC1CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP(=O)(O)OC[C@H](O)CO)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)CC1
InChIInChI=1S/C46H93O8P/c1-37-15-9-17-39(3)21-13-25-43(7)29-31-51-35-46(36-54-55(49,50)53-34-45(48)33-47)52-32-30-44(8)26-14-22-40(4)18-10-16-38(2)20-12-24-42(6)28-27-41(5)23-11-19-37/h37-48H,9-36H2,1-8H3,(H,49,50)/t37-,38-,39+,40+,41?,42?,43+,44+,45+,46-/m0/s1
InChIKeyLOGBXQDBRUPWTK-HJHXRGTFSA-N
MW805.22 g/mol
LogP12.56
Rot. Bonds7

About [(2R)-2,3-dihydroxypropyl] [(2S,7R,11R,15S,26S,30R,34R)-7,11,15,19,22,26,30,34-octamethyl-1,4-dioxacyclohexatriacont-2-yl]methyl hydrogen phosphate

[(2R)-2,3-dihydroxypropyl] [(2S,7R,11R,15S,26S,30R,34R)-7,11,15,19,22,26,30,34-octamethyl-1,4-dioxacyclohexatriacont-2-yl]methyl hydrogen phosphate (PubChem CID 165368745) has the molecular formula C46H93O8P and a molecular weight of 805.22 g/mol. Its IUPAC name is [(2R)-2,3-dihydroxypropyl] [(2S,7R,11R,15S,26S,30R,34R)-7,11,15,19,22,26,30,34-octamethyl-1,4-dioxacyclohexatriacont-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name[(2R)-2,3-dihydroxypropyl] [(2S,7R,11R,15S,26S,30R,34R)-7,11,15,19,22,26,30,34-octamethyl-1,4-dioxacyclohexatriacont-2-yl]methyl hydrogen phosphate
PubChem CID165368745
Molecular FormulaC46H93O8P
Molecular Weight805.22 g/mol
Exact Mass804.66
IUPAC Name[(2R)-2,3-dihydroxypropyl] [(2S,7R,11R,15S,26S,30R,34R)-7,11,15,19,22,26,30,34-octamethyl-1,4-dioxacyclohexatriacont-2-yl]methyl hydrogen phosphate
SMILESCC1CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP(=O)(O)OC[C@H](O)CO)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)CC1
InChIInChI=1S/C46H93O8P/c1-37-15-9-17-39(3)21-13-25-43(7)29-31-51-35-46(36-54-55(49,50)53-34-45(48)33-47)52-32-30-44(8)26-14-22-40(4)18-10-16-38(2)20-12-24-42(6)28-27-41(5)23-11-19-37/h37-48H,9-36H2,1-8H3,(H,49,50)/t37-,38-,39+,40+,41?,42?,43+,44+,45+,46-/m0/s1
InChIKeyLOGBXQDBRUPWTK-HJHXRGTFSA-N
XLogP12.56
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.22
LogP ≤ 512.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R)-2,3-dihydroxypropyl] [(2S,7R,11R,15S,26S,30R,34R)-7,11,15,19,22,26,30,34-octamethyl-1,4-dioxacyclohexatriacont-2-yl]methyl hydrogen phosphate with MolForge

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Related Compounds

[(2R,7R,11R,15S,19S,22S,26S,30R,34R,38R,43R,47R,51S,55S,58R,62S,66R,70R)-38-(hydroxymethyl)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-1,4,37,40-tetraoxacyclodoheptacont-2-yl]methanol
CID 162968158
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CID 175855975
[3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2R)-2,3-dihydroxypropyl] hydrogen phosphate
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2,3-dihydroxypropyl [(3S,5R,6R)-2,3,4,5,6-pentamethoxycyclohexyl] hydrogen phosphate
CID 118407888
sodium [(1S,10S,14R,25R,29S,39S)-10-[[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-14,18,21,25-tetramethyl-8,11,28,31-tetraoxabicyclo[37.2.1]dotetracontan-29-yl] hydrogen phosphate
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[(2R)-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] acetate
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[(2S)-2,3-dihydroxypropyl] [(2R)-2-hydroxy-3-icosoxypropyl] hydrogen phosphate
CID 52927460
2,3-dihydroxypropyl (2-hydroxy-3-icosoxypropyl) hydrogen phosphate
CID 75960345
[(2S)-3-[[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-methylphosphoryl]oxy-2-hydroxypropyl] [(2R)-2-hydroxy-3-phosphonooxypropyl] hydrogen phosphate
CID 89473518
2,3-dihydroxypropyl 2-tetradecoxyethyl hydrogen phosphate
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3-hydroperoxypropane-1,2-diol;2-methyloxirane;oxirane
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Frequently Asked Questions

What is the IUPAC name of [(2R)-2,3-dihydroxypropyl] [(2S,7R,11R,15S,26S,30R,34R)-7,11,15,19,22,26,30,34-octamethyl-1,4-dioxacyclohexatriacont-2-yl]methyl hydrogen phosphate?
The IUPAC name of [(2R)-2,3-dihydroxypropyl] [(2S,7R,11R,15S,26S,30R,34R)-7,11,15,19,22,26,30,34-octamethyl-1,4-dioxacyclohexatriacont-2-yl]methyl hydrogen phosphate (CID 165368745) is [(2R)-2,3-dihydroxypropyl] [(2S,7R,11R,15S,26S,30R,34R)-7,11,15,19,22,26,30,34-octamethyl-1,4-dioxacyclohexatriacont-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for [(2R)-2,3-dihydroxypropyl] [(2S,7R,11R,15S,26S,30R,34R)-7,11,15,19,22,26,30,34-octamethyl-1,4-dioxacyclohexatriacont-2-yl]methyl hydrogen phosphate?
The canonical SMILES for [(2R)-2,3-dihydroxypropyl] [(2S,7R,11R,15S,26S,30R,34R)-7,11,15,19,22,26,30,34-octamethyl-1,4-dioxacyclohexatriacont-2-yl]methyl hydrogen phosphate is CC1CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP(=O)(O)OC[C@H](O)CO)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)CC1.
What is the InChIKey of [(2R)-2,3-dihydroxypropyl] [(2S,7R,11R,15S,26S,30R,34R)-7,11,15,19,22,26,30,34-octamethyl-1,4-dioxacyclohexatriacont-2-yl]methyl hydrogen phosphate?
The InChIKey is LOGBXQDBRUPWTK-HJHXRGTFSA-N. The full InChI is InChI=1S/C46H93O8P/c1-37-15-9-17-39(3)21-13-25-43(7)29-31-51-35-46(36-54-55(49,50)53-34-45(48)33-47)52-32-30-44(8)26-14-22-40(4)18-10-16-38(2)20-12-24-42(6)28-27-41(5)23-11-19-37/h37-48H,9-36H2,1-8H3,(H,49,50)/t37-,38-,39+,40+,41?,42?,43+,44+,45+,46-/m0/s1.
What are the key properties of [(2R)-2,3-dihydroxypropyl] [(2S,7R,11R,15S,26S,30R,34R)-7,11,15,19,22,26,30,34-octamethyl-1,4-dioxacyclohexatriacont-2-yl]methyl hydrogen phosphate?
[(2R)-2,3-dihydroxypropyl] [(2S,7R,11R,15S,26S,30R,34R)-7,11,15,19,22,26,30,34-octamethyl-1,4-dioxacyclohexatriacont-2-yl]methyl hydrogen phosphate has a molecular weight of 805.22 g/mol, XLogP of 12.56, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,3-dihydroxypropyl] [(2S,7R,11R,15S,26S,30R,34R)-7,11,15,19,22,26,30,34-octamethyl-1,4-dioxacyclohexatriacont-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 165368745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).