[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3R,5S,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 17-oxoicosanoate

C45H87O20P3 — CID 59522344

IUPAC[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3R,5S,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 17-oxoicosanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC(=O)CCC)COP(=O)(O)OC1C(O)[C@@H](O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O
InChIInChI=1S/C45H87O20P3/c1-3-5-6-7-8-9-10-12-17-20-23-26-29-33-39(48)62-37(34-60-38(47)32-28-25-22-19-16-14-11-13-15-18-21-24-27-31-36(46)30-4-2)35-61-68(58,59)65-43-40(49)41(50)44(63-66(52,53)54)45(42(43)51)64-67(55,56)57/h37,40-45,49-51H,3-35H2,1-2H3,(H,58,59)(H2,52,53,54)(H2,55,56,57)/t37-,40?,41-,42+,43?,44?,45+/m1/s1
InChIKeyDOMYEBSFMLVZCV-YBKRZDAJSA-N
MW1041.09 g/mol
LogP8.70
Rot. Bonds44

About [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3R,5S,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 17-oxoicosanoate

[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3R,5S,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 17-oxoicosanoate (PubChem CID 59522344) has the molecular formula C45H87O20P3 and a molecular weight of 1041.09 g/mol. Its IUPAC name is [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3R,5S,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 17-oxoicosanoate.

Molecular Properties

Compound Name[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3R,5S,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 17-oxoicosanoate
PubChem CID59522344
Molecular FormulaC45H87O20P3
Molecular Weight1041.09 g/mol
Exact Mass1040.50
IUPAC Name[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3R,5S,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 17-oxoicosanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC(=O)CCC)COP(=O)(O)OC1C(O)[C@@H](O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O
InChIInChI=1S/C45H87O20P3/c1-3-5-6-7-8-9-10-12-17-20-23-26-29-33-39(48)62-37(34-60-38(47)32-28-25-22-19-16-14-11-13-15-18-21-24-27-31-36(46)30-4-2)35-61-68(58,59)65-43-40(49)41(50)44(63-66(52,53)54)45(42(43)51)64-67(55,56)57/h37,40-45,49-51H,3-35H2,1-2H3,(H,58,59)(H2,52,53,54)(H2,55,56,57)/t37-,40?,41-,42+,43?,44?,45+/m1/s1
InChIKeyDOMYEBSFMLVZCV-YBKRZDAJSA-N
XLogP8.70
TPSA319.64 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds44
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001041.09
LogP ≤ 58.70
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3R,5S,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 17-oxoicosanoate with MolForge

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Related Compounds

[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 19-oxodocosanoate
CID 59521990
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 14-oxoheptadecanoate
CID 59522238
[(2R)-3-[hydroxy-[(1R,2R,3S,4R,5R,6R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate
CID 99649229
[(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)-1-hexadecanoyloxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] octadecanoate
CID 131750481
[(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)-3-[[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-5-(32P)phosphonooxy-3,4-diphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 11970250
[3-[hydroxy-(2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl)oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate
CID 53394548
[(2R)-1-[hydroxy-[(2S,3R,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(10-sulfanyldecanoyloxy)propan-2-yl] hexadecanoate
CID 59521189
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,5R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 17-sulfanylheptadecanoate
CID 89019942

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3R,5S,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 17-oxoicosanoate?
The IUPAC name of [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3R,5S,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 17-oxoicosanoate (CID 59522344) is [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3R,5S,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 17-oxoicosanoate.
What is the SMILES notation for [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3R,5S,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 17-oxoicosanoate?
The canonical SMILES for [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3R,5S,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 17-oxoicosanoate is CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC(=O)CCC)COP(=O)(O)OC1C(O)[C@@H](O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O.
What is the InChIKey of [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3R,5S,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 17-oxoicosanoate?
The InChIKey is DOMYEBSFMLVZCV-YBKRZDAJSA-N. The full InChI is InChI=1S/C45H87O20P3/c1-3-5-6-7-8-9-10-12-17-20-23-26-29-33-39(48)62-37(34-60-38(47)32-28-25-22-19-16-14-11-13-15-18-21-24-27-31-36(46)30-4-2)35-61-68(58,59)65-43-40(49)41(50)44(63-66(52,53)54)45(42(43)51)64-67(55,56)57/h37,40-45,49-51H,3-35H2,1-2H3,(H,58,59)(H2,52,53,54)(H2,55,56,57)/t37-,40?,41-,42+,43?,44?,45+/m1/s1.
What are the key properties of [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3R,5S,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 17-oxoicosanoate?
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3R,5S,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 17-oxoicosanoate has a molecular weight of 1041.09 g/mol, XLogP of 8.70, 44 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3R,5S,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 17-oxoicosanoate is sourced from PubChem (CID 59522344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).