CID 171629334

C51H101BNO10P — CID 171629334

IUPAC—
SMILESCC.[B]C(C)(OCC(C)(C)C)C(=O)NCCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C49H95BNO10P.C2H6/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(52)57-41-44(42-60-62(55,56)59-40-39-51-47(54)49(6,50)58-43-48(3,4)5)61-46(53)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;1-2/h44H,7-43H2,1-6H3,(H,51,54)(H,55,56);1-2H3/t44-,49?;/m1./s1
InChIKeySAMVOLNXIOBXBX-FJLNFAIFSA-N
MW930.15 g/mol
LogP14.19
Rot. Bonds45

About CID 171629334

CID 171629334 (PubChem CID 171629334) has the molecular formula C51H101BNO10P and a molecular weight of 930.15 g/mol.

Molecular Properties

Compound NameCID 171629334
PubChem CID171629334
Molecular FormulaC51H101BNO10P
Molecular Weight930.15 g/mol
Exact Mass929.73
IUPAC Name—
SMILESCC.[B]C(C)(OCC(C)(C)C)C(=O)NCCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C49H95BNO10P.C2H6/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(52)57-41-44(42-60-62(55,56)59-40-39-51-47(54)49(6,50)58-43-48(3,4)5)61-46(53)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;1-2/h44H,7-43H2,1-6H3,(H,51,54)(H,55,56);1-2H3/t44-,49?;/m1./s1
InChIKeySAMVOLNXIOBXBX-FJLNFAIFSA-N
XLogP14.19
TPSA146.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds45
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.15
LogP ≤ 514.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-dodecanoyloxy-3-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxypropyl] dodecanoate
CID 101034815
[2-hexadecanoyloxy-3-[hydroxy-[2-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate
CID 123729172
[3-[2-(ethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 139501060
[3-[2-(6-aminohexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 14299940
[3-[hydroxy-[2-(2-methoxyethoxycarbonylamino)ethoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate;methane
CID 172875062
[3-[2-[[3-ethyl-1-(3-methylpentan-3-yloxy)pentan-3-yl]oxycarbonylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
CID 123818470
[3-[hydroxy-[2-(4-oxobutanoylamino)ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
CID 88559392
[(2R)-1-dodecanoyloxy-3-[2-[3-[[3-[2-[[(2R)-3-dodecanoyloxy-2-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropyl]disulfanyl]propanoylamino]ethoxy-hydroxyphosphoryl]oxypropan-2-yl] tetradecanoate
CID 15895498
[(2S)-3-[3-aminopropoxy(hydroxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] hexadecanoate
CID 176746427
[(2S)-1-[3-aminopropoxy(hydroxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] pentadecanoate
CID 176746508
[2-hexadecanoyloxy-3-[hydroxy-[2-[[4-oxo-4-(trimethylsilylmethoxy)butanoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate
CID 22088482
[3-[2-[[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 172770537

Frequently Asked Questions

What is the IUPAC name of CID 171629334?
The IUPAC name of CID 171629334 (CID 171629334) is not available.
What is the SMILES notation for CID 171629334?
The canonical SMILES for CID 171629334 is CC.[B]C(C)(OCC(C)(C)C)C(=O)NCCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of CID 171629334?
The InChIKey is SAMVOLNXIOBXBX-FJLNFAIFSA-N. The full InChI is InChI=1S/C49H95BNO10P.C2H6/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(52)57-41-44(42-60-62(55,56)59-40-39-51-47(54)49(6,50)58-43-48(3,4)5)61-46(53)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;1-2/h44H,7-43H2,1-6H3,(H,51,54)(H,55,56);1-2H3/t44-,49?;/m1./s1.
What are the key properties of CID 171629334?
CID 171629334 has a molecular weight of 930.15 g/mol, XLogP of 14.19, 45 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171629334 is sourced from PubChem (CID 171629334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).