[12-[amino(hydroxy)phosphoryl]oxy-7-hydroxy-2,12-diphenyltridecan-2-yl]oxyphosphonamidic acid

C25H40N2O7P2 — CID 59660179

IUPAC[12-[amino(hydroxy)phosphoryl]oxy-7-hydroxy-2,12-diphenyltridecan-2-yl]oxyphosphonamidic acid
SMILESCC(CCCCC(O)CCCCC(C)(OP(N)(=O)O)c1ccccc1)(OP(N)(=O)O)c1ccccc1
InChIInChI=1S/C25H40N2O7P2/c1-24(33-35(26,29)30,21-13-5-3-6-14-21)19-11-9-17-23(28)18-10-12-20-25(2,34-36(27,31)32)22-15-7-4-8-16-22/h3-8,13-16,23,28H,9-12,17-20H2,1-2H3,(H3,26,29,30)(H3,27,31,32)
InChIKeyJRVQSTBDJOSJLK-UHFFFAOYSA-N
MW542.55 g/mol
LogP5.45
Rot. Bonds16

About [12-[amino(hydroxy)phosphoryl]oxy-7-hydroxy-2,12-diphenyltridecan-2-yl]oxyphosphonamidic acid

[12-[amino(hydroxy)phosphoryl]oxy-7-hydroxy-2,12-diphenyltridecan-2-yl]oxyphosphonamidic acid (PubChem CID 59660179) has the molecular formula C25H40N2O7P2 and a molecular weight of 542.55 g/mol. Its IUPAC name is [12-[amino(hydroxy)phosphoryl]oxy-7-hydroxy-2,12-diphenyltridecan-2-yl]oxyphosphonamidic acid.

Molecular Properties

Compound Name[12-[amino(hydroxy)phosphoryl]oxy-7-hydroxy-2,12-diphenyltridecan-2-yl]oxyphosphonamidic acid
PubChem CID59660179
Molecular FormulaC25H40N2O7P2
Molecular Weight542.55 g/mol
Exact Mass542.23
IUPAC Name[12-[amino(hydroxy)phosphoryl]oxy-7-hydroxy-2,12-diphenyltridecan-2-yl]oxyphosphonamidic acid
SMILESCC(CCCCC(O)CCCCC(C)(OP(N)(=O)O)c1ccccc1)(OP(N)(=O)O)c1ccccc1
InChIInChI=1S/C25H40N2O7P2/c1-24(33-35(26,29)30,21-13-5-3-6-14-21)19-11-9-17-23(28)18-10-12-20-25(2,34-36(27,31)32)22-15-7-4-8-16-22/h3-8,13-16,23,28H,9-12,17-20H2,1-2H3,(H3,26,29,30)(H3,27,31,32)
InChIKeyJRVQSTBDJOSJLK-UHFFFAOYSA-N
XLogP5.45
TPSA165.33 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.55
LogP ≤ 55.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [12-[amino(hydroxy)phosphoryl]oxy-7-hydroxy-2,12-diphenyltridecan-2-yl]oxyphosphonamidic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8-hydroxy-2,14-diphenyl-14-phosphonooxypentadecan-2-yl) dihydrogen phosphate
CID 59660096
3,13-dimethyl-3,13-diphenylpentadecane-1,8,15-triol
CID 59660113
dihydroxy-(2-phenyltetradecan-2-yloxy)-sulfanylidene-λ5-phosphane
CID 57312290
3,15-dimethyl-3,15-diphenylheptadecane-1,9,17-triol
CID 59660095
8-hydroxy-2,14-diphenylpentadecane-2-sulfonic acid
CID 58097503
16-methoxy-3,15-dimethyl-3,15-diphenylhexadecane-1,9-diol
CID 70661516
(3R)-9-hydroxy-3-methyl-3,14-diphenyltetradecanoic acid
CID 130256585
(4-hydroxy-19,19-dimethylicosyl) 2-phenylpropanoate
CID 175014468
(6-methyl-1,1-diphenylheptyl) phenyl hydrogen phosphate
CID 172697050
7,7-dimethyl-2-(2-phenylpropan-2-yl)octaneperoxoic acid
CID 23366565
2-phenylheptan-2-yloxysilane
CID 173162133
[(2R)-2-hydroperoxyhexan-2-yl]benzene
CID 102075199

Frequently Asked Questions

What is the IUPAC name of [12-[amino(hydroxy)phosphoryl]oxy-7-hydroxy-2,12-diphenyltridecan-2-yl]oxyphosphonamidic acid?
The IUPAC name of [12-[amino(hydroxy)phosphoryl]oxy-7-hydroxy-2,12-diphenyltridecan-2-yl]oxyphosphonamidic acid (CID 59660179) is [12-[amino(hydroxy)phosphoryl]oxy-7-hydroxy-2,12-diphenyltridecan-2-yl]oxyphosphonamidic acid.
What is the SMILES notation for [12-[amino(hydroxy)phosphoryl]oxy-7-hydroxy-2,12-diphenyltridecan-2-yl]oxyphosphonamidic acid?
The canonical SMILES for [12-[amino(hydroxy)phosphoryl]oxy-7-hydroxy-2,12-diphenyltridecan-2-yl]oxyphosphonamidic acid is CC(CCCCC(O)CCCCC(C)(OP(N)(=O)O)c1ccccc1)(OP(N)(=O)O)c1ccccc1.
What is the InChIKey of [12-[amino(hydroxy)phosphoryl]oxy-7-hydroxy-2,12-diphenyltridecan-2-yl]oxyphosphonamidic acid?
The InChIKey is JRVQSTBDJOSJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O7P2/c1-24(33-35(26,29)30,21-13-5-3-6-14-21)19-11-9-17-23(28)18-10-12-20-25(2,34-36(27,31)32)22-15-7-4-8-16-22/h3-8,13-16,23,28H,9-12,17-20H2,1-2H3,(H3,26,29,30)(H3,27,31,32).
What are the key properties of [12-[amino(hydroxy)phosphoryl]oxy-7-hydroxy-2,12-diphenyltridecan-2-yl]oxyphosphonamidic acid?
[12-[amino(hydroxy)phosphoryl]oxy-7-hydroxy-2,12-diphenyltridecan-2-yl]oxyphosphonamidic acid has a molecular weight of 542.55 g/mol, XLogP of 5.45, 16 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [12-[amino(hydroxy)phosphoryl]oxy-7-hydroxy-2,12-diphenyltridecan-2-yl]oxyphosphonamidic acid is sourced from PubChem (CID 59660179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).