[(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

C98H115NO24P4 — CID 44605813

IUPAC[(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
SMILESCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCNC(=O)OCc1ccccc1)COP(=O)(OCc1ccccc1)OC1[C@H](OCc2ccccc2)[C@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)C(OP(=O)(OCc2ccccc2)OCc2ccccc2)[C@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C98H115NO24P4/c1-2-3-21-65-91(101)119-89(77-107-90(100)64-42-9-7-5-4-6-8-10-43-66-99-98(102)110-69-81-48-26-13-27-49-81)78-118-127(106,117-76-88-62-40-20-41-63-88)120-94-92(108-67-79-44-22-11-23-45-79)95(121-124(103,111-70-82-50-28-14-29-51-82)112-71-83-52-30-15-31-53-83)97(123-126(105,115-74-86-58-36-18-37-59-86)116-75-87-60-38-19-39-61-87)96(93(94)109-68-80-46-24-12-25-47-80)122-125(104,113-72-84-54-32-16-33-55-84)114-73-85-56-34-17-35-57-85/h11-20,22-41,44-63,89,92-97H,2-10,21,42-43,64-78H2,1H3,(H,99,102)/t89-,92+,93+,94?,95-,96+,97?,127?/m1/s1
InChIKeySMZOOYHQHWOMNR-ZVERWDMSSA-N
MW1814.88 g/mol
LogP23.54
Rot. Bonds59

About [(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

[(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 (PubChem CID 44605813) has the molecular formula C98H115NO24P4 and a molecular weight of 1814.88 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID44605813
Molecular FormulaC98H115NO24P4
Molecular Weight1814.88 g/mol
Exact Mass1813.68
IUPAC Name[(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
SMILESCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCNC(=O)OCc1ccccc1)COP(=O)(OCc1ccccc1)OC1[C@H](OCc2ccccc2)[C@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)C(OP(=O)(OCc2ccccc2)OCc2ccccc2)[C@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C98H115NO24P4/c1-2-3-21-65-91(101)119-89(77-107-90(100)64-42-9-7-5-4-6-8-10-43-66-99-98(102)110-69-81-48-26-13-27-49-81)78-118-127(106,117-76-88-62-40-20-41-63-88)120-94-92(108-67-79-44-22-11-23-45-79)95(121-124(103,111-70-82-50-28-14-29-51-82)112-71-83-52-30-15-31-53-83)97(123-126(105,115-74-86-58-36-18-37-59-86)116-75-87-60-38-19-39-61-87)96(93(94)109-68-80-46-24-12-25-47-80)122-125(104,113-72-84-54-32-16-33-55-84)114-73-85-56-34-17-35-57-85/h11-20,22-41,44-63,89,92-97H,2-10,21,42-43,64-78H2,1H3,(H,99,102)/t89-,92+,93+,94?,95-,96+,97?,127?/m1/s1
InChIKeySMZOOYHQHWOMNR-ZVERWDMSSA-N
XLogP23.54
TPSA288.43 Ų
H-Bond Donors1
H-Bond Acceptors24
Rotatable Bonds59
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001814.88
LogP ≤ 523.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(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
[3-bis(phenylmethoxy)phosphoryloxy-2-dodecanoyloxypropyl] 12-(phenylmethoxycarbonylamino)dodecanoate
CID 23420848
[(2R)-1-bis(phenylmethoxy)phosphoryloxy-3-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]propan-2-yl] hexadecanoate
CID 10953073
[(2S)-3-[[4,5-bis[bis(phenylmethoxy)phosphoryloxy]-2-hydroxy-3,6-bis(phenylmethoxy)cyclohexyl]oxy-phenylmethoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 46176279
[(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]propoxy]-phenylmethoxyphosphoryl]oxy-2-phosphanyloxypropoxy]-phenylmethoxyphosphoryl]oxypropyl] hexadecanoate
CID 91130264
[(2R)-3-[[(2S,3S,5R,6S)-3,5-bis[bis(phenylmethoxy)phosphoryloxy]-2,4,6-tris(methoxymethoxy)cyclohexyl]oxy-methoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 11147639
[(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[11-(phenylmethoxycarbonylamino)undecoxycarbonyloxy]propoxy]-phenylmethoxyphosphoryl]oxy-2-phenylmethoxypropoxy]-phenylmethoxyphosphoryl]oxypropyl] hexadecanoate
CID 91170110
[(2R)-2-hexadecanoyloxy-3-[phenylmethoxy-[2-(phenylmethoxycarbonylamino)ethoxy]phosphoryl]oxypropyl] (10R)-10-methyloctadecanoate
CID 46210002
[(2S)-1-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]butan-2-yl] hexadecanoate
CID 70839932
[(2S)-3-[[(2R,3R,5S,6R)-4-bis(phenylmethoxy)phosphoryloxy-3,5-bis(phenylmethoxy)-2,6-bis(phenylmethoxymethoxy)cyclohexyl]oxy-(2-cyanoethoxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 10630365
[(2R)-3-[[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-phenylmethoxyphosphoryl]oxy-2-phenylmethoxypropoxy]-phenylmethoxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
CID 101338660
[6-[2,3-di(octadecanoyloxy)propoxy]-4,5-bis(phenylmethoxy)-3-[3-(phenylmethoxycarbonylamino)propanoyloxy]oxan-2-yl]methanesulfonic acid
CID 59439985

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCNC(=O)OCc1ccccc1)COP(=O)(OCc1ccccc1)OC1[C@H](OCc2ccccc2)[C@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)C(OP(=O)(OCc2ccccc2)OCc2ccccc2)[C@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(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?
The InChIKey is SMZOOYHQHWOMNR-ZVERWDMSSA-N. The full InChI is InChI=1S/C98H115NO24P4/c1-2-3-21-65-91(101)119-89(77-107-90(100)64-42-9-7-5-4-6-8-10-43-66-99-98(102)110-69-81-48-26-13-27-49-81)78-118-127(106,117-76-88-62-40-20-41-63-88)120-94-92(108-67-79-44-22-11-23-45-79)95(121-124(103,111-70-82-50-28-14-29-51-82)112-71-83-52-30-15-31-53-83)97(123-126(105,115-74-86-58-36-18-37-59-86)116-75-87-60-38-19-39-61-87)96(93(94)109-68-80-46-24-12-25-47-80)122-125(104,113-72-84-54-32-16-33-55-84)114-73-85-56-34-17-35-57-85/h11-20,22-41,44-63,89,92-97H,2-10,21,42-43,64-78H2,1H3,(H,99,102)/t89-,92+,93+,94?,95-,96+,97?,127?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1814.88 g/mol, XLogP of 23.54, 59 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 44605813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).