[1-[(2R)-3-(10-anthracen-2-yldecanoyloxy)-2-[10-(3,5-dibromo-4-methoxyphenyl)decanoyloxy]propoxy]-2,3-dihydroxypropyl]phosphonic acid

C47H63Br2O11P — CID 18607950

IUPAC[1-[(2R)-3-(10-anthracen-2-yldecanoyloxy)-2-[10-(3,5-dibromo-4-methoxyphenyl)decanoyloxy]propoxy]-2,3-dihydroxypropyl]phosphonic acid
SMILESCOc1c(Br)cc(CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCc2ccc3cc4ccccc4cc3c2)COC(C(O)CO)P(=O)(O)O)cc1Br
InChIInChI=1S/C47H63Br2O11P/c1-57-46-41(48)27-35(28-42(46)49)19-13-9-5-3-7-11-15-23-45(53)60-40(33-59-47(43(51)31-50)61(54,55)56)32-58-44(52)22-14-10-6-2-4-8-12-18-34-24-25-38-29-36-20-16-17-21-37(36)30-39(38)26-34/h16-17,20-21,24-30,40,43,47,50-51H,2-15,18-19,22-23,31-33H2,1H3,(H2,54,55,56)/t40-,43?,47?/m1/s1
InChIKeyILPGCEVPZSQDAL-GAQXUWJFSA-N
MW994.79 g/mol
LogP10.88
Rot. Bonds30

About [1-[(2R)-3-(10-anthracen-2-yldecanoyloxy)-2-[10-(3,5-dibromo-4-methoxyphenyl)decanoyloxy]propoxy]-2,3-dihydroxypropyl]phosphonic acid

[1-[(2R)-3-(10-anthracen-2-yldecanoyloxy)-2-[10-(3,5-dibromo-4-methoxyphenyl)decanoyloxy]propoxy]-2,3-dihydroxypropyl]phosphonic acid (PubChem CID 18607950) has the molecular formula C47H63Br2O11P and a molecular weight of 994.79 g/mol. Its IUPAC name is [1-[(2R)-3-(10-anthracen-2-yldecanoyloxy)-2-[10-(3,5-dibromo-4-methoxyphenyl)decanoyloxy]propoxy]-2,3-dihydroxypropyl]phosphonic acid.

Molecular Properties

Compound Name[1-[(2R)-3-(10-anthracen-2-yldecanoyloxy)-2-[10-(3,5-dibromo-4-methoxyphenyl)decanoyloxy]propoxy]-2,3-dihydroxypropyl]phosphonic acid
PubChem CID18607950
Molecular FormulaC47H63Br2O11P
Molecular Weight994.79 g/mol
Exact Mass992.25
IUPAC Name[1-[(2R)-3-(10-anthracen-2-yldecanoyloxy)-2-[10-(3,5-dibromo-4-methoxyphenyl)decanoyloxy]propoxy]-2,3-dihydroxypropyl]phosphonic acid
SMILESCOc1c(Br)cc(CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCc2ccc3cc4ccccc4cc3c2)COC(C(O)CO)P(=O)(O)O)cc1Br
InChIInChI=1S/C47H63Br2O11P/c1-57-46-41(48)27-35(28-42(46)49)19-13-9-5-3-7-11-15-23-45(53)60-40(33-59-47(43(51)31-50)61(54,55)56)32-58-44(52)22-14-10-6-2-4-8-12-18-34-24-25-38-29-36-20-16-17-21-37(36)30-39(38)26-34/h16-17,20-21,24-30,40,43,47,50-51H,2-15,18-19,22-23,31-33H2,1H3,(H2,54,55,56)/t40-,43?,47?/m1/s1
InChIKeyILPGCEVPZSQDAL-GAQXUWJFSA-N
XLogP10.88
TPSA169.05 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500994.79
LogP ≤ 510.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[1-[(2R)-2,3-di(dodecanoyloxy)propoxy]-2,3-dihydroxypropyl]phosphonic acid
CID 87060264
[1-[(2R)-2,3-di(hexanoyloxy)propoxy]-2,3-dihydroxypropyl]phosphonic acid
CID 87522475
[1-[(2R)-2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propoxy]-2,3-dihydroxypropyl]phosphonic acid
CID 87523152
1,3-bis(3-naphthalen-2-ylpropanoyloxy)propan-2-yl 4-[[4-[1,3-bis(3-naphthalen-2-ylpropanoyloxy)propan-2-yloxy]-4-oxobutyl]amino]butanoate
CID 172522242
[1-[(2R)-2-hydroperoxy-3-tetradecanoyloxypropoxy]-2,3-dihydroxypropyl]phosphonic acid
CID 87857447
disodium;[3-(2,3-dihydroxy-1-phosphonatopropoxy)-2-hexadecanoyloxypropyl] hexadecanoate
CID 18544761
2-[[(2R)-2,3-bis[8-(4-phenylphenyl)octanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 100939639
2-[[(2R)-2,3-bis(10-phenyldecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 100939635
[2-[4-(4-methoxyphenyl)butanoyloxy]-3-phenylmethoxypropyl] undec-10-ynoate
CID 23256289
[1-butanoyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] tetracosanoate
CID 138297774
[1-butanoyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] heptanoate
CID 138264441
2-[[(2R)-2,3-bis[6-(4-hexylphenyl)hexanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 101175099

Frequently Asked Questions

What is the IUPAC name of [1-[(2R)-3-(10-anthracen-2-yldecanoyloxy)-2-[10-(3,5-dibromo-4-methoxyphenyl)decanoyloxy]propoxy]-2,3-dihydroxypropyl]phosphonic acid?
The IUPAC name of [1-[(2R)-3-(10-anthracen-2-yldecanoyloxy)-2-[10-(3,5-dibromo-4-methoxyphenyl)decanoyloxy]propoxy]-2,3-dihydroxypropyl]phosphonic acid (CID 18607950) is [1-[(2R)-3-(10-anthracen-2-yldecanoyloxy)-2-[10-(3,5-dibromo-4-methoxyphenyl)decanoyloxy]propoxy]-2,3-dihydroxypropyl]phosphonic acid.
What is the SMILES notation for [1-[(2R)-3-(10-anthracen-2-yldecanoyloxy)-2-[10-(3,5-dibromo-4-methoxyphenyl)decanoyloxy]propoxy]-2,3-dihydroxypropyl]phosphonic acid?
The canonical SMILES for [1-[(2R)-3-(10-anthracen-2-yldecanoyloxy)-2-[10-(3,5-dibromo-4-methoxyphenyl)decanoyloxy]propoxy]-2,3-dihydroxypropyl]phosphonic acid is COc1c(Br)cc(CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCc2ccc3cc4ccccc4cc3c2)COC(C(O)CO)P(=O)(O)O)cc1Br.
What is the InChIKey of [1-[(2R)-3-(10-anthracen-2-yldecanoyloxy)-2-[10-(3,5-dibromo-4-methoxyphenyl)decanoyloxy]propoxy]-2,3-dihydroxypropyl]phosphonic acid?
The InChIKey is ILPGCEVPZSQDAL-GAQXUWJFSA-N. The full InChI is InChI=1S/C47H63Br2O11P/c1-57-46-41(48)27-35(28-42(46)49)19-13-9-5-3-7-11-15-23-45(53)60-40(33-59-47(43(51)31-50)61(54,55)56)32-58-44(52)22-14-10-6-2-4-8-12-18-34-24-25-38-29-36-20-16-17-21-37(36)30-39(38)26-34/h16-17,20-21,24-30,40,43,47,50-51H,2-15,18-19,22-23,31-33H2,1H3,(H2,54,55,56)/t40-,43?,47?/m1/s1.
What are the key properties of [1-[(2R)-3-(10-anthracen-2-yldecanoyloxy)-2-[10-(3,5-dibromo-4-methoxyphenyl)decanoyloxy]propoxy]-2,3-dihydroxypropyl]phosphonic acid?
[1-[(2R)-3-(10-anthracen-2-yldecanoyloxy)-2-[10-(3,5-dibromo-4-methoxyphenyl)decanoyloxy]propoxy]-2,3-dihydroxypropyl]phosphonic acid has a molecular weight of 994.79 g/mol, XLogP of 10.88, 30 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R)-3-(10-anthracen-2-yldecanoyloxy)-2-[10-(3,5-dibromo-4-methoxyphenyl)decanoyloxy]propoxy]-2,3-dihydroxypropyl]phosphonic acid is sourced from PubChem (CID 18607950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).