[(2R)-3-[(2R)-2-amino-3-hexadecoxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate

C54H105NO6S — CID 88656246

IUPAC[(2R)-3-[(2R)-2-amino-3-hexadecoxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)[C@@H](N)CSC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C54H105NO6S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-59-54(58)51(55)49-62-48-50(61-53(57)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-60-52(56)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h50-51H,4-49,55H2,1-3H3/t50-,51+/m1/s1
InChIKeyHEEMRERPCPNMHL-KVCIEARHSA-N
MW896.50 g/mol
LogP16.49
Rot. Bonds51

About [(2R)-3-[(2R)-2-amino-3-hexadecoxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate

[(2R)-3-[(2R)-2-amino-3-hexadecoxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate (PubChem CID 88656246) has the molecular formula C54H105NO6S and a molecular weight of 896.50 g/mol. Its IUPAC name is [(2R)-3-[(2R)-2-amino-3-hexadecoxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate.

Molecular Properties

Compound Name[(2R)-3-[(2R)-2-amino-3-hexadecoxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
PubChem CID88656246
Molecular FormulaC54H105NO6S
Molecular Weight896.50 g/mol
Exact Mass895.77
IUPAC Name[(2R)-3-[(2R)-2-amino-3-hexadecoxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)[C@@H](N)CSC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C54H105NO6S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-59-54(58)51(55)49-62-48-50(61-53(57)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-60-52(56)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h50-51H,4-49,55H2,1-3H3/t50-,51+/m1/s1
InChIKeyHEEMRERPCPNMHL-KVCIEARHSA-N
XLogP16.49
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds51
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.50
LogP ≤ 516.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2R)-3-[(2R)-2-amino-3-hexadecoxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-3-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 46204504
(2R)-2-amino-3-[2,3-di(dodecanoyloxy)propylsulfanyl]propanoic acid
CID 87170388
[3-(2-aminopropylsulfanyl)-2-hexadecanoyloxypropyl] hexadecanoate
CID 149305108
[(2R)-2-hexadecanoyloxy-3-hexadecylsulfanylpropyl] hexadecanoate
CID 99656182
[(2R)-3-[(2S)-2-amino-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate
CID 171354217
[3-[(2R)-2-amino-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 87724737
[(2S)-3-(2-aminoethylsulfanyl)-2-hexadecanoyloxypropyl] hexadecanoate
CID 46206793
[(2R)-3-[(2S)-2-amino-3-(6-aminohexylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate
CID 171353345
2-heptadecanoyloxybutyl heptadecanoate
CID 59907199
1-heptadecanoyloxybutan-2-yl octadecanoate
CID 70695679
[(2S)-2-decanoyloxy-3-hexadecanoyloxypropyl] henicosanoate
CID 131811730
2,3-di(pentadecanoyloxy)propyl nonadecanoate
CID 138146705

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(2R)-2-amino-3-hexadecoxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate?
The IUPAC name of [(2R)-3-[(2R)-2-amino-3-hexadecoxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate (CID 88656246) is [(2R)-3-[(2R)-2-amino-3-hexadecoxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate.
What is the SMILES notation for [(2R)-3-[(2R)-2-amino-3-hexadecoxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate?
The canonical SMILES for [(2R)-3-[(2R)-2-amino-3-hexadecoxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate is CCCCCCCCCCCCCCCCOC(=O)[C@@H](N)CSC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-3-[(2R)-2-amino-3-hexadecoxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate?
The InChIKey is HEEMRERPCPNMHL-KVCIEARHSA-N. The full InChI is InChI=1S/C54H105NO6S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-59-54(58)51(55)49-62-48-50(61-53(57)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-60-52(56)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h50-51H,4-49,55H2,1-3H3/t50-,51+/m1/s1.
What are the key properties of [(2R)-3-[(2R)-2-amino-3-hexadecoxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate?
[(2R)-3-[(2R)-2-amino-3-hexadecoxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate has a molecular weight of 896.50 g/mol, XLogP of 16.49, 51 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[(2R)-2-amino-3-hexadecoxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate is sourced from PubChem (CID 88656246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).