CID 91562205

C44H87BNO4PSi — CID 91562205

IUPAC—
SMILES[2H][Si]([B])(OC[C@H](NC(=O)CCCCCCCCCCCCC)[C@@H](C=CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC)P[3H]
InChIInChI=1S/C44H87BNO4PSi/c1-4-7-10-13-16-19-21-22-24-26-28-31-34-37-42(50-44(48)39-36-33-30-25-18-15-12-9-6-3)41(40-49-52(45)51)46-43(47)38-35-32-29-27-23-20-17-14-11-8-5-2/h34,37,41-42,52H,4-33,35-36,38-40,51H2,1-3H3,(H,46,47)/t41-,42+,52?/m0/s1/i51T,52D/t41-,42+,51?,52?
InChIKeyYZQZGRYGRMYFJT-VGEIHFHWSA-N
MW767.07 g/mol
LogP13.04
Rot. Bonds42

About CID 91562205

CID 91562205 (PubChem CID 91562205) has the molecular formula C44H87BNO4PSi and a molecular weight of 767.07 g/mol.

Molecular Properties

Compound NameCID 91562205
PubChem CID91562205
Molecular FormulaC44H87BNO4PSi
Molecular Weight767.07 g/mol
Exact Mass766.64
IUPAC Name—
SMILES[2H][Si]([B])(OC[C@H](NC(=O)CCCCCCCCCCCCC)[C@@H](C=CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC)P[3H]
InChIInChI=1S/C44H87BNO4PSi/c1-4-7-10-13-16-19-21-22-24-26-28-31-34-37-42(50-44(48)39-36-33-30-25-18-15-12-9-6-3)41(40-49-52(45)51)46-43(47)38-35-32-29-27-23-20-17-14-11-8-5-2/h34,37,41-42,52H,4-33,35-36,38-40,51H2,1-3H3,(H,46,47)/t41-,42+,52?/m0/s1/i51T,52D/t41-,42+,51?,52?
InChIKeyYZQZGRYGRMYFJT-VGEIHFHWSA-N
XLogP13.04
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds42
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.07
LogP ≤ 513.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

[(E,2R,3S)-1-hydroxy-2-(octadecanoylamino)octadec-4-en-3-yl] acetate
CID 10579584
5-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-2-(octadecanoylamino)octadec-4-en-3-yl]oxy-5-oxopentanoic acid
CID 102334455
[(E)-2-[[(E)-icos-11-enoyl]amino]-3-tetracosanoyloxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164508356
[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] tricosanoate
CID 118701791
2-[[(Z)-3-[(9Z,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-(octacosanoylamino)heptadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 164500551
2-[[(Z)-3-[(Z)-heptadec-7-enoyl]oxy-2-[[(15Z,18Z,21Z,24Z)-triaconta-15,18,21,24-tetraenoyl]amino]octadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 164506748
2-[[(Z)-3-[(Z)-hexadec-7-enoyl]oxy-2-[[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]amino]hexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 164505730
2-[hydroxy-[(Z)-2-[[(19Z,22Z)-octacosa-19,22-dienoyl]amino]-3-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 164503447
2-[hydroxy-[(Z)-2-[[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]amino]-3-triacontanoyloxyheptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 164508719
2-[[(Z)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-[[(18Z,21Z,24Z)-triaconta-18,21,24-trienoyl]amino]hexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 164506683
2-[hydroxy-[(E)-2-[[(16Z,19Z,22Z)-octacosa-16,19,22-trienoyl]amino]-3-tetracosanoyloxyoctadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 164500454
N-(1-hydroperoxy-3-hydroxyoctadec-4-en-2-yl)hexadecanamide
CID 54102767

Frequently Asked Questions

What is the IUPAC name of CID 91562205?
The IUPAC name of CID 91562205 (CID 91562205) is not available.
What is the SMILES notation for CID 91562205?
The canonical SMILES for CID 91562205 is [2H][Si]([B])(OC[C@H](NC(=O)CCCCCCCCCCCCC)[C@@H](C=CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC)P[3H].
What is the InChIKey of CID 91562205?
The InChIKey is YZQZGRYGRMYFJT-VGEIHFHWSA-N. The full InChI is InChI=1S/C44H87BNO4PSi/c1-4-7-10-13-16-19-21-22-24-26-28-31-34-37-42(50-44(48)39-36-33-30-25-18-15-12-9-6-3)41(40-49-52(45)51)46-43(47)38-35-32-29-27-23-20-17-14-11-8-5-2/h34,37,41-42,52H,4-33,35-36,38-40,51H2,1-3H3,(H,46,47)/t41-,42+,52?/m0/s1/i51T,52D/t41-,42+,51?,52?.
What are the key properties of CID 91562205?
CID 91562205 has a molecular weight of 767.07 g/mol, XLogP of 13.04, 42 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91562205 is sourced from PubChem (CID 91562205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).