azane;[(2R)-1,1,2,3,3-pentadeuterio-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate

C41H90N3O19P3 — CID 164516916

IUPACazane;[(2R)-1,1,2,3,3-pentadeuterio-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
SMILESN.N.N.[2H]C([2H])(OC(=O)CCCCCCCCCCCCCCC)[C@@]([2H])(OC(=O)CCCCCCCCCCCCCCC)C([2H])([2H])OP(=O)(O)OC1[C@H](O)[C@H](OP(=O)(O)O)C(O)[C@H](OP(=O)(O)O)[C@H]1O
InChIInChI=1S/C41H81O19P3.3H3N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)55-31-33(57-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-56-63(53,54)60-41-37(45)39(58-61(47,48)49)36(44)40(38(41)46)59-62(50,51)52;;;/h33,36-41,44-46H,3-32H2,1-2H3,(H,53,54)(H2,47,48,49)(H2,50,51,52);3*1H3/t33-,36?,37-,38-,39-,40+,41?;;;/m1.../s1/i31D2,32D2,33D;;;
InChIKeyHNGGHESQDDJGQL-GCURTCAYSA-N
MW1027.13 g/mol
LogP8.44
Rot. Bonds40

About azane;[(2R)-1,1,2,3,3-pentadeuterio-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate

azane;[(2R)-1,1,2,3,3-pentadeuterio-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate (PubChem CID 164516916) has the molecular formula C41H90N3O19P3 and a molecular weight of 1027.13 g/mol. Its IUPAC name is azane;[(2R)-1,1,2,3,3-pentadeuterio-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate.

Molecular Properties

Compound Nameazane;[(2R)-1,1,2,3,3-pentadeuterio-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
PubChem CID164516916
Molecular FormulaC41H90N3O19P3
Molecular Weight1027.13 g/mol
Exact Mass1026.57
IUPAC Nameazane;[(2R)-1,1,2,3,3-pentadeuterio-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
SMILESN.N.N.[2H]C([2H])(OC(=O)CCCCCCCCCCCCCCC)[C@@]([2H])(OC(=O)CCCCCCCCCCCCCCC)C([2H])([2H])OP(=O)(O)OC1[C@H](O)[C@H](OP(=O)(O)O)C(O)[C@H](OP(=O)(O)O)[C@H]1O
InChIInChI=1S/C41H81O19P3.3H3N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)55-31-33(57-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-56-63(53,54)60-41-37(45)39(58-61(47,48)49)36(44)40(38(41)46)59-62(50,51)52;;;/h33,36-41,44-46H,3-32H2,1-2H3,(H,53,54)(H2,47,48,49)(H2,50,51,52);3*1H3/t33-,36?,37-,38-,39-,40+,41?;;;/m1.../s1/i31D2,32D2,33D;;;
InChIKeyHNGGHESQDDJGQL-GCURTCAYSA-N
XLogP8.44
TPSA407.57 Ų
H-Bond Donors11
H-Bond Acceptors17
Rotatable Bonds40
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001027.13
LogP ≤ 58.44
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze azane;[(2R)-1,1,2,3,3-pentadeuterio-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate with MolForge

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Related Compounds

[(2R)-1,1,2,3,3-pentadeuterio-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] heptadecanoate
CID 146171596
azane;[(2R)-1,1,2,3,3-pentadeuterio-2-hydroxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] pentadecanoate
CID 164516946
azane;[(2R)-1,1,2,3,3-pentadeuterio-2-hydroxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] heptadecanoate
CID 164516948
[(2R)-1,1,2,3,3-pentadeuterio-2-hydroxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] heptadecanoate
CID 146171609
[3-[hydroxy-(2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl)oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate
CID 53394548
[2-hexadecanoyloxy-3-[hydroxy-[(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
CID 10463427
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(1R,2R,4R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
CID 171125642
[(2S)-2-hexadecanoyloxy-3-[hydroxy-[(1S,2S,3S,4S,5R,6S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
CID 178202107
[(2R)-3-[hydroxy-[(1R,2R,3S,4R,5R,6R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate
CID 99649229
[(2R)-3-[hydroxy-[(1S,2R,4S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate
CID 171126455
[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] octadecanoate
CID 131750481
[(2R)-3-[[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-5-(32P)phosphonooxy-3,4-diphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 11970250

Frequently Asked Questions

What is the IUPAC name of azane;[(2R)-1,1,2,3,3-pentadeuterio-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate?
The IUPAC name of azane;[(2R)-1,1,2,3,3-pentadeuterio-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate (CID 164516916) is azane;[(2R)-1,1,2,3,3-pentadeuterio-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate.
What is the SMILES notation for azane;[(2R)-1,1,2,3,3-pentadeuterio-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate?
The canonical SMILES for azane;[(2R)-1,1,2,3,3-pentadeuterio-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate is N.N.N.[2H]C([2H])(OC(=O)CCCCCCCCCCCCCCC)[C@@]([2H])(OC(=O)CCCCCCCCCCCCCCC)C([2H])([2H])OP(=O)(O)OC1[C@H](O)[C@H](OP(=O)(O)O)C(O)[C@H](OP(=O)(O)O)[C@H]1O.
What is the InChIKey of azane;[(2R)-1,1,2,3,3-pentadeuterio-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate?
The InChIKey is HNGGHESQDDJGQL-GCURTCAYSA-N. The full InChI is InChI=1S/C41H81O19P3.3H3N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)55-31-33(57-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-56-63(53,54)60-41-37(45)39(58-61(47,48)49)36(44)40(38(41)46)59-62(50,51)52;;;/h33,36-41,44-46H,3-32H2,1-2H3,(H,53,54)(H2,47,48,49)(H2,50,51,52);3*1H3/t33-,36?,37-,38-,39-,40+,41?;;;/m1.../s1/i31D2,32D2,33D;;;.
What are the key properties of azane;[(2R)-1,1,2,3,3-pentadeuterio-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate?
azane;[(2R)-1,1,2,3,3-pentadeuterio-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate has a molecular weight of 1027.13 g/mol, XLogP of 8.44, 40 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for azane;[(2R)-1,1,2,3,3-pentadeuterio-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate is sourced from PubChem (CID 164516916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).