[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[1-[3-[hexadecyl(3-piperidin-1-ylpropanoyl)amino]-3-oxopropyl]piperidin-3-yl]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] hexadecyl hydrogen phosphate

C59H110N3O11P — CID 145097920

IUPAC[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[1-[3-[hexadecyl(3-piperidin-1-ylpropanoyl)amino]-3-oxopropyl]piperidin-3-yl]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] hexadecyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOP(=O)(O)O[C@@H]1[C@H]2OC(C)(C3CCCN(CCC(=O)N(CCCCCCCCCCCCCCCC)C(=O)CCN4CCCCC4)C3)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C59H110N3O11P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-35-44-62(52(63)39-45-60-41-33-32-34-42-60)53(64)40-46-61-43-37-38-50(48-61)59(5)71-56-55(54(69-57(56)72-59)51-49-67-58(3,4)70-51)73-74(65,66)68-47-36-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h50-51,54-57H,6-49H2,1-5H3,(H,65,66)/t50?,51-,54-,55+,56-,57-,59?/m1/s1
InChIKeyCJSDMRPOGDWDPI-BCZNDGRVSA-N
MW1068.51 g/mol
LogP13.79
Rot. Bonds41

About [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[1-[3-[hexadecyl(3-piperidin-1-ylpropanoyl)amino]-3-oxopropyl]piperidin-3-yl]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] hexadecyl hydrogen phosphate

[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[1-[3-[hexadecyl(3-piperidin-1-ylpropanoyl)amino]-3-oxopropyl]piperidin-3-yl]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] hexadecyl hydrogen phosphate (PubChem CID 145097920) has the molecular formula C59H110N3O11P and a molecular weight of 1068.51 g/mol. Its IUPAC name is [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[1-[3-[hexadecyl(3-piperidin-1-ylpropanoyl)amino]-3-oxopropyl]piperidin-3-yl]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] hexadecyl hydrogen phosphate.

Molecular Properties

Compound Name[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[1-[3-[hexadecyl(3-piperidin-1-ylpropanoyl)amino]-3-oxopropyl]piperidin-3-yl]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] hexadecyl hydrogen phosphate
PubChem CID145097920
Molecular FormulaC59H110N3O11P
Molecular Weight1068.51 g/mol
Exact Mass1067.79
IUPAC Name[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[1-[3-[hexadecyl(3-piperidin-1-ylpropanoyl)amino]-3-oxopropyl]piperidin-3-yl]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] hexadecyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOP(=O)(O)O[C@@H]1[C@H]2OC(C)(C3CCCN(CCC(=O)N(CCCCCCCCCCCCCCCC)C(=O)CCN4CCCCC4)C3)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C59H110N3O11P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-35-44-62(52(63)39-45-60-41-33-32-34-42-60)53(64)40-46-61-43-37-38-50(48-61)59(5)71-56-55(54(69-57(56)72-59)51-49-67-58(3,4)70-51)73-74(65,66)68-47-36-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h50-51,54-57H,6-49H2,1-5H3,(H,65,66)/t50?,51-,54-,55+,56-,57-,59?/m1/s1
InChIKeyCJSDMRPOGDWDPI-BCZNDGRVSA-N
XLogP13.79
TPSA145.77 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds41
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001068.51
LogP ≤ 513.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[1-[3-[hexadecyl(3-piperidin-1-ylpropanoyl)amino]-3-oxopropyl]piperidin-3-yl]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] hexadecyl hydrogen phosphate with MolForge

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Related Compounds

[(3aS,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] octyl hydrogen phosphate
CID 11004905
(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-nonoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 95370507
octadecyl (1-propylpiperidin-4-yl) hydrogen phosphate
CID 143491119
hexadecyl 2-pyrrolidin-1-ylethyl hydrogen phosphate
CID 23641768
cyclohexyl nonyl hydrogen phosphate
CID 163645473
[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (2R)-2-propan-2-ylheptanoate
CID 101252411
CID 11656837
CID 11656837
2-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]ethyl-dibutylphosphane
CID 101358069
[(6-oxo-6-undecoxyhexyl)-(3-pyrrolidin-1-ylpropanoyl)amino] octanoate
CID 176630173
dodecyl dihydrogen phosphate;1-methylpiperidine
CID 174903900
2-[3-[[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]propyl]isoindole-1,3-dione
CID 18805093
(3aS,5S,6R,6aS)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-pentoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
CID 7388002

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[1-[3-[hexadecyl(3-piperidin-1-ylpropanoyl)amino]-3-oxopropyl]piperidin-3-yl]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] hexadecyl hydrogen phosphate?
The IUPAC name of [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[1-[3-[hexadecyl(3-piperidin-1-ylpropanoyl)amino]-3-oxopropyl]piperidin-3-yl]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] hexadecyl hydrogen phosphate (CID 145097920) is [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[1-[3-[hexadecyl(3-piperidin-1-ylpropanoyl)amino]-3-oxopropyl]piperidin-3-yl]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] hexadecyl hydrogen phosphate.
What is the SMILES notation for [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[1-[3-[hexadecyl(3-piperidin-1-ylpropanoyl)amino]-3-oxopropyl]piperidin-3-yl]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] hexadecyl hydrogen phosphate?
The canonical SMILES for [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[1-[3-[hexadecyl(3-piperidin-1-ylpropanoyl)amino]-3-oxopropyl]piperidin-3-yl]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] hexadecyl hydrogen phosphate is CCCCCCCCCCCCCCCCOP(=O)(O)O[C@@H]1[C@H]2OC(C)(C3CCCN(CCC(=O)N(CCCCCCCCCCCCCCCC)C(=O)CCN4CCCCC4)C3)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[1-[3-[hexadecyl(3-piperidin-1-ylpropanoyl)amino]-3-oxopropyl]piperidin-3-yl]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] hexadecyl hydrogen phosphate?
The InChIKey is CJSDMRPOGDWDPI-BCZNDGRVSA-N. The full InChI is InChI=1S/C59H110N3O11P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-35-44-62(52(63)39-45-60-41-33-32-34-42-60)53(64)40-46-61-43-37-38-50(48-61)59(5)71-56-55(54(69-57(56)72-59)51-49-67-58(3,4)70-51)73-74(65,66)68-47-36-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h50-51,54-57H,6-49H2,1-5H3,(H,65,66)/t50?,51-,54-,55+,56-,57-,59?/m1/s1.
What are the key properties of [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[1-[3-[hexadecyl(3-piperidin-1-ylpropanoyl)amino]-3-oxopropyl]piperidin-3-yl]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] hexadecyl hydrogen phosphate?
[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[1-[3-[hexadecyl(3-piperidin-1-ylpropanoyl)amino]-3-oxopropyl]piperidin-3-yl]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] hexadecyl hydrogen phosphate has a molecular weight of 1068.51 g/mol, XLogP of 13.79, 41 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[1-[3-[hexadecyl(3-piperidin-1-ylpropanoyl)amino]-3-oxopropyl]piperidin-3-yl]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] hexadecyl hydrogen phosphate is sourced from PubChem (CID 145097920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).