2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-[hydroxy-(2-hydroxy-3-tetracosanoyloxypropoxy)phosphoryl]oxypropanoic acid

C46H84NO10P — CID 165331176

IUPAC2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-[hydroxy-(2-hydroxy-3-tetracosanoyloxypropoxy)phosphoryl]oxypropanoic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCC(=O)NC(COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C46H84NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-45(50)55-39-42(48)40-56-58(53,54)57-41-43(46(51)52)47-44(49)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h6,8,12,14,25,27,42-43,48H,3-5,7,9-11,13,15-24,26,28-41H2,1-2H3,(H,47,49)(H,51,52)(H,53,54)/b8-6-,14-12-,27-25-
InChIKeyYTMGCAUBXUBCNO-DRDHFUKMSA-N
MW842.15 g/mol
LogP12.00
Rot. Bonds43

About 2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-[hydroxy-(2-hydroxy-3-tetracosanoyloxypropoxy)phosphoryl]oxypropanoic acid

2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-[hydroxy-(2-hydroxy-3-tetracosanoyloxypropoxy)phosphoryl]oxypropanoic acid (PubChem CID 165331176) has the molecular formula C46H84NO10P and a molecular weight of 842.15 g/mol. Its IUPAC name is 2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-[hydroxy-(2-hydroxy-3-tetracosanoyloxypropoxy)phosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-[hydroxy-(2-hydroxy-3-tetracosanoyloxypropoxy)phosphoryl]oxypropanoic acid
PubChem CID165331176
Molecular FormulaC46H84NO10P
Molecular Weight842.15 g/mol
Exact Mass841.58
IUPAC Name2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-[hydroxy-(2-hydroxy-3-tetracosanoyloxypropoxy)phosphoryl]oxypropanoic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCC(=O)NC(COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C46H84NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-45(50)55-39-42(48)40-56-58(53,54)57-41-43(46(51)52)47-44(49)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h6,8,12,14,25,27,42-43,48H,3-5,7,9-11,13,15-24,26,28-41H2,1-2H3,(H,47,49)(H,51,52)(H,53,54)/b8-6-,14-12-,27-25-
InChIKeyYTMGCAUBXUBCNO-DRDHFUKMSA-N
XLogP12.00
TPSA168.69 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds43
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.15
LogP ≤ 512.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-[hydroxy-(2-hydroxy-3-tetracosanoyloxypropoxy)phosphoryl]oxypropanoic acid?
The IUPAC name of 2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-[hydroxy-(2-hydroxy-3-tetracosanoyloxypropoxy)phosphoryl]oxypropanoic acid (CID 165331176) is 2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-[hydroxy-(2-hydroxy-3-tetracosanoyloxypropoxy)phosphoryl]oxypropanoic acid.
What is the SMILES notation for 2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-[hydroxy-(2-hydroxy-3-tetracosanoyloxypropoxy)phosphoryl]oxypropanoic acid?
The canonical SMILES for 2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-[hydroxy-(2-hydroxy-3-tetracosanoyloxypropoxy)phosphoryl]oxypropanoic acid is CC/C=C\C/C=C\C/C=C\CCCCCC(=O)NC(COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-[hydroxy-(2-hydroxy-3-tetracosanoyloxypropoxy)phosphoryl]oxypropanoic acid?
The InChIKey is YTMGCAUBXUBCNO-DRDHFUKMSA-N. The full InChI is InChI=1S/C46H84NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-45(50)55-39-42(48)40-56-58(53,54)57-41-43(46(51)52)47-44(49)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h6,8,12,14,25,27,42-43,48H,3-5,7,9-11,13,15-24,26,28-41H2,1-2H3,(H,47,49)(H,51,52)(H,53,54)/b8-6-,14-12-,27-25-.
What are the key properties of 2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-[hydroxy-(2-hydroxy-3-tetracosanoyloxypropoxy)phosphoryl]oxypropanoic acid?
2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-[hydroxy-(2-hydroxy-3-tetracosanoyloxypropoxy)phosphoryl]oxypropanoic acid has a molecular weight of 842.15 g/mol, XLogP of 12.00, 43 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-[hydroxy-(2-hydroxy-3-tetracosanoyloxypropoxy)phosphoryl]oxypropanoic acid is sourced from PubChem (CID 165331176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).