CID 169008090

C58H88BN4O6PS — CID 169008090

IUPAC—
SMILES[B][C@@H]1O[C@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)[C@H](OP(OCC[N+]#[C-])N(C(C)C)C(C)C)C1C/C=C/CCCCNC(=S)NCCCCCCCCCCCCCCC
InChIInChI=1S/C58H88BN4O6PS/c1-9-10-11-12-13-14-15-16-17-18-19-22-28-41-61-57(71)62-42-29-23-20-21-27-32-53-55(69-70(67-44-43-60-6)63(46(2)3)47(4)5)54(68-56(53)59)45-66-58(48-30-25-24-26-31-48,49-33-37-51(64-7)38-34-49)50-35-39-52(65-8)40-36-50/h21,24-27,30-31,33-40,46-47,53-56H,9-20,22-23,28-29,32,41-45H2,1-5,7-8H3,(H2,61,62,71)/b27-21+/t53?,54-,55-,56-,70?/m1/s1
InChIKeyGEKLFRGHQGMZTH-AQLIVGCWSA-N
MW1011.22 g/mol
LogP13.86
Rot. Bonds37

About CID 169008090

CID 169008090 (PubChem CID 169008090) has the molecular formula C58H88BN4O6PS and a molecular weight of 1011.22 g/mol.

Molecular Properties

Compound NameCID 169008090
PubChem CID169008090
Molecular FormulaC58H88BN4O6PS
Molecular Weight1011.22 g/mol
Exact Mass1010.63
IUPAC Name—
SMILES[B][C@@H]1O[C@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)[C@H](OP(OCC[N+]#[C-])N(C(C)C)C(C)C)C1C/C=C/CCCCNC(=S)NCCCCCCCCCCCCCCC
InChIInChI=1S/C58H88BN4O6PS/c1-9-10-11-12-13-14-15-16-17-18-19-22-28-41-61-57(71)62-42-29-23-20-21-27-32-53-55(69-70(67-44-43-60-6)63(46(2)3)47(4)5)54(68-56(53)59)45-66-58(48-30-25-24-26-31-48,49-33-37-51(64-7)38-34-49)50-35-39-52(65-8)40-36-50/h21,24-27,30-31,33-40,46-47,53-56H,9-20,22-23,28-29,32,41-45H2,1-5,7-8H3,(H2,61,62,71)/b27-21+/t53?,54-,55-,56-,70?/m1/s1
InChIKeyGEKLFRGHQGMZTH-AQLIVGCWSA-N
XLogP13.86
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds37
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001011.22
LogP ≤ 513.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 169008170
CID 169008170
CID 169008156
CID 169008156
1-[(1S,2R,4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-methoxycyclopentyl]-3-pentadecylthiourea
CID 168847596
N-[(E)-7-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-3-yl]hept-5-enyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynamide
CID 169008161
N-[3-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-3-yl]propyl]hexadecanamide
CID 169008172
(Z)-N-[6-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyhexyl]octadec-9-enamide
CID 169069426
N-[6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypentoxy]-4,5-dimethyloxan-3-yl]acetamide
CID 165002158
N-[(1S,2R,4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-methoxycyclopentyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynethioamide
CID 168847436
N-[6-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyhexyl]octadecanamide
CID 169069367
[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-6-ethyl-4-methyloxan-3-yl] benzoate
CID 165073699
[2-[5-[bis(4-methoxyphenyl)-phenylmethoxy]pentoxy]-6-[[6-[[6-[4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxybutoxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-4,5-dimethyloxan-3-yl] benzoate;[2-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentoxy]-4,5-dimethyl-6-[[3,4,5-trimethyl-6-[[3,4,5-trimethyl-6-(pentoxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-3-yl] benzoate;3-[[di(propan-2-yl)amino]-[5-[6-[[6-[(6-ethyl-3,4,5-trimethyloxan-2-yl)oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxypentoxy]phosphanyl]oxypropanenitrile
CID 164981760
[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-6-[(3-methoxyphenyl)methylcarbamoyloxymethyl]-5-methyloxan-3-yl] benzoate
CID 164996427

Frequently Asked Questions

What is the IUPAC name of CID 169008090?
The IUPAC name of CID 169008090 (CID 169008090) is not available.
What is the SMILES notation for CID 169008090?
The canonical SMILES for CID 169008090 is [B][C@@H]1O[C@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)[C@H](OP(OCC[N+]#[C-])N(C(C)C)C(C)C)C1C/C=C/CCCCNC(=S)NCCCCCCCCCCCCCCC.
What is the InChIKey of CID 169008090?
The InChIKey is GEKLFRGHQGMZTH-AQLIVGCWSA-N. The full InChI is InChI=1S/C58H88BN4O6PS/c1-9-10-11-12-13-14-15-16-17-18-19-22-28-41-61-57(71)62-42-29-23-20-21-27-32-53-55(69-70(67-44-43-60-6)63(46(2)3)47(4)5)54(68-56(53)59)45-66-58(48-30-25-24-26-31-48,49-33-37-51(64-7)38-34-49)50-35-39-52(65-8)40-36-50/h21,24-27,30-31,33-40,46-47,53-56H,9-20,22-23,28-29,32,41-45H2,1-5,7-8H3,(H2,61,62,71)/b27-21+/t53?,54-,55-,56-,70?/m1/s1.
What are the key properties of CID 169008090?
CID 169008090 has a molecular weight of 1011.22 g/mol, XLogP of 13.86, 37 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169008090 is sourced from PubChem (CID 169008090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).