[3-[3-[3-(4-benzoylphenyl)propanoylamino]propoxy-[(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

C60H99NO18P2 — CID 100917292

IUPAC[3-[3-[3-(4-benzoylphenyl)propanoylamino]propoxy-[(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCCNC(=O)CCc1ccc(C(=O)c2ccccc2)cc1)OC1[C@H](O)[C@H](O)C(OP(=O)(O)O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C60H99NO18P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-35-52(63)74-45-50(77-53(64)36-31-26-24-22-20-18-16-14-12-10-8-6-4-2)46-76-81(73,79-60-57(68)55(66)59(56(67)58(60)69)78-80(70,71)72)75-44-32-43-61-51(62)42-39-47-37-40-49(41-38-47)54(65)48-33-28-27-29-34-48/h27-29,33-34,37-38,40-41,50,55-60,66-69H,3-26,30-32,35-36,39,42-46H2,1-2H3,(H,61,62)(H2,70,71,72)/t50?,55-,56+,57-,58-,59?,60?,81?/m1/s1
InChIKeyMBURACKJJZNDDT-UXWNLWCKSA-N
MW1184.39 g/mol
LogP11.24
Rot. Bonds48

About [3-[3-[3-(4-benzoylphenyl)propanoylamino]propoxy-[(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

[3-[3-[3-(4-benzoylphenyl)propanoylamino]propoxy-[(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate (PubChem CID 100917292) has the molecular formula C60H99NO18P2 and a molecular weight of 1184.39 g/mol. Its IUPAC name is [3-[3-[3-(4-benzoylphenyl)propanoylamino]propoxy-[(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate.

Molecular Properties

Compound Name[3-[3-[3-(4-benzoylphenyl)propanoylamino]propoxy-[(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
PubChem CID100917292
Molecular FormulaC60H99NO18P2
Molecular Weight1184.39 g/mol
Exact Mass1183.63
IUPAC Name[3-[3-[3-(4-benzoylphenyl)propanoylamino]propoxy-[(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCCNC(=O)CCc1ccc(C(=O)c2ccccc2)cc1)OC1[C@H](O)[C@H](O)C(OP(=O)(O)O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C60H99NO18P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-35-52(63)74-45-50(77-53(64)36-31-26-24-22-20-18-16-14-12-10-8-6-4-2)46-76-81(73,79-60-57(68)55(66)59(56(67)58(60)69)78-80(70,71)72)75-44-32-43-61-51(62)42-39-47-37-40-49(41-38-47)54(65)48-33-28-27-29-34-48/h27-29,33-34,37-38,40-41,50,55-60,66-69H,3-26,30-32,35-36,39,42-46H2,1-2H3,(H,61,62)(H2,70,71,72)/t50?,55-,56+,57-,58-,59?,60?,81?/m1/s1
InChIKeyMBURACKJJZNDDT-UXWNLWCKSA-N
XLogP11.24
TPSA291.21 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds48
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001184.39
LogP ≤ 511.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [3-[3-[3-(4-benzoylphenyl)propanoylamino]propoxy-[(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate with MolForge

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Related Compounds

[2-[3-[3-(4-benzoylphenyl)propanoylamino]propoxy-[(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxyphosphoryl]oxy-1-hexadecanoyloxyethyl] hexadecanoate
CID 10725133
[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] octadecanoate
CID 131750481
[(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-[(1S,2R,4S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate
CID 171126455
[2-hexadecanoyloxy-3-[hydroxy-[(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
CID 10463427
[(2R)-2-octanoyloxy-3-[phenylmethoxy-[(2S,3R,5S,6S)-3,4,5-tris[bis(phenylmethoxy)phosphoryloxy]-2,6-bis(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxypropyl] octanoate
CID 44605633
[(2R)-2-hexanoyloxy-3-[phenylmethoxy-[(2S,3S,5R,6S)-3,4,5-tris[bis(phenylmethoxy)phosphoryloxy]-2,6-bis(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxypropyl] 12-(phenylmethoxycarbonylamino)dodecanoate
CID 44605813
[(2S)-3-[[4,5-bis[bis(phenylmethoxy)phosphoryloxy]-2-hydroxy-3,6-bis(phenylmethoxy)cyclohexyl]oxy-phenylmethoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 46176279
[(2R)-3-[hydroxy-[(1R,2R,3S,4R,5R,6R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate
CID 99649229
[3-[hydroxy-(2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl)oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate
CID 53394548
[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] tetracosanoate
CID 138149793

Frequently Asked Questions

What is the IUPAC name of [3-[3-[3-(4-benzoylphenyl)propanoylamino]propoxy-[(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
The IUPAC name of [3-[3-[3-(4-benzoylphenyl)propanoylamino]propoxy-[(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate (CID 100917292) is [3-[3-[3-(4-benzoylphenyl)propanoylamino]propoxy-[(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate.
What is the SMILES notation for [3-[3-[3-(4-benzoylphenyl)propanoylamino]propoxy-[(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
The canonical SMILES for [3-[3-[3-(4-benzoylphenyl)propanoylamino]propoxy-[(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCCNC(=O)CCc1ccc(C(=O)c2ccccc2)cc1)OC1[C@H](O)[C@H](O)C(OP(=O)(O)O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [3-[3-[3-(4-benzoylphenyl)propanoylamino]propoxy-[(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
The InChIKey is MBURACKJJZNDDT-UXWNLWCKSA-N. The full InChI is InChI=1S/C60H99NO18P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-35-52(63)74-45-50(77-53(64)36-31-26-24-22-20-18-16-14-12-10-8-6-4-2)46-76-81(73,79-60-57(68)55(66)59(56(67)58(60)69)78-80(70,71)72)75-44-32-43-61-51(62)42-39-47-37-40-49(41-38-47)54(65)48-33-28-27-29-34-48/h27-29,33-34,37-38,40-41,50,55-60,66-69H,3-26,30-32,35-36,39,42-46H2,1-2H3,(H,61,62)(H2,70,71,72)/t50?,55-,56+,57-,58-,59?,60?,81?/m1/s1.
What are the key properties of [3-[3-[3-(4-benzoylphenyl)propanoylamino]propoxy-[(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
[3-[3-[3-(4-benzoylphenyl)propanoylamino]propoxy-[(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate has a molecular weight of 1184.39 g/mol, XLogP of 11.24, 48 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[3-(4-benzoylphenyl)propanoylamino]propoxy-[(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate is sourced from PubChem (CID 100917292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).