CID 174092026

C43H33BNO8PS — CID 174092026

IUPAC—
SMILES[B][C@@H]1O[C@H](COC(=O)OCc2ccccc2)C(OP(O)(=S)OC)[C@@H]1C/C=C/CCCCNC(=O)C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC
InChIInChI=1S/C43H33BNO8PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28-33-40(46)45-34-29-23-20-21-27-32-38-41(53-54(48,55)49-2)39(52-42(38)44)36-51-43(47)50-35-37-30-25-24-26-31-37/h21,24-27,30-31,38-39,41-42H,20,23,29,32,34-36H2,1-2H3,(H,45,46)(H,48,55)/b27-21+/t38-,39+,41?,42+,54?/m0/s1
InChIKeyDBJJRPIVZVPSAJ-YAPLKNIBSA-N
MW765.59 g/mol
LogP3.38
Rot. Bonds14

About CID 174092026

CID 174092026 (PubChem CID 174092026) has the molecular formula C43H33BNO8PS and a molecular weight of 765.59 g/mol.

Molecular Properties

Compound NameCID 174092026
PubChem CID174092026
Molecular FormulaC43H33BNO8PS
Molecular Weight765.59 g/mol
Exact Mass765.18
IUPAC Name—
SMILES[B][C@@H]1O[C@H](COC(=O)OCc2ccccc2)C(OP(O)(=S)OC)[C@@H]1C/C=C/CCCCNC(=O)C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC
InChIInChI=1S/C43H33BNO8PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28-33-40(46)45-34-29-23-20-21-27-32-38-41(53-54(48,55)49-2)39(52-42(38)44)36-51-43(47)50-35-37-30-25-24-26-31-37/h21,24-27,30-31,38-39,41-42H,20,23,29,32,34-36H2,1-2H3,(H,45,46)(H,48,55)/b27-21+/t38-,39+,41?,42+,54?/m0/s1
InChIKeyDBJJRPIVZVPSAJ-YAPLKNIBSA-N
XLogP3.38
TPSA112.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500765.59
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[(E)-7-(docosa-2,4,6,8,10,12,14,16,18,20-decaynethioylamino)hept-2-enyl]-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methyl carbonate
CID 174092095
benzyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[(E)-7-(henicosa-1,3,5,7,9,11,13,15,17,19-decaynylcarbamoylamino)hept-2-enyl]-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methyl carbonate
CID 174092076
benzyl [(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxy-4-[(E)-7-(methylcarbamoylamino)hept-2-enyl]oxolan-2-yl]methyl carbonate
CID 174092067
CID 174092195
CID 174092195
CID 174092106
CID 174092106
CID 174092181
CID 174092181
CID 174092185
CID 174092185
CID 174092184
CID 174092184
[(2S,4S,5R)-4-[(E)-7-[4-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylcarbamothioylamino]hept-2-enyl]-5-(2,4-dioxopyrimidin-1-yl)-2-(phenylmethoxycarbonyloxymethyl)oxolan-3-yl]methyl-methoxyphosphinic acid
CID 174092231
benzyl [(1R,3R,4R)-4-(hexadecanoylamino)-2-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxycyclopentyl]methyl carbonate
CID 174088316
benzyl N-[[(1S,2R,3R,4R)-3-(7-hydroxyhept-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]carbamate
CID 54235471
benzyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[3-(hexadecanethioylamino)propyl]-3-[hydroxy(methoxy)phosphoryl]oxyoxolan-2-yl]methyl carbonate
CID 174092077

Frequently Asked Questions

What is the IUPAC name of CID 174092026?
The IUPAC name of CID 174092026 (CID 174092026) is not available.
What is the SMILES notation for CID 174092026?
The canonical SMILES for CID 174092026 is [B][C@@H]1O[C@H](COC(=O)OCc2ccccc2)C(OP(O)(=S)OC)[C@@H]1C/C=C/CCCCNC(=O)C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.
What is the InChIKey of CID 174092026?
The InChIKey is DBJJRPIVZVPSAJ-YAPLKNIBSA-N. The full InChI is InChI=1S/C43H33BNO8PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28-33-40(46)45-34-29-23-20-21-27-32-38-41(53-54(48,55)49-2)39(52-42(38)44)36-51-43(47)50-35-37-30-25-24-26-31-37/h21,24-27,30-31,38-39,41-42H,20,23,29,32,34-36H2,1-2H3,(H,45,46)(H,48,55)/b27-21+/t38-,39+,41?,42+,54?/m0/s1.
What are the key properties of CID 174092026?
CID 174092026 has a molecular weight of 765.59 g/mol, XLogP of 3.38, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174092026 is sourced from PubChem (CID 174092026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).