(2S)-3-[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid

C58H107NO7S — CID 88798870

IUPAC(2S)-3-[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CSC[C@@H](NC(=O)CCCCCCCCCCCCCCC)C(=O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C58H107NO7S/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-56(61)65-50-53(66-57(62)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2)51-67-52-54(58(63)64)59-55(60)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3/h25-28,53-54H,4-24,29-52H2,1-3H3,(H,59,60)(H,63,64)/b27-25-,28-26-/t53-,54-/m1/s1
InChIKeyJWIOBJHPEPDXIC-VEQIMHAQSA-N
MW962.56 g/mol
LogP17.30
Rot. Bonds53

About (2S)-3-[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid

(2S)-3-[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid (PubChem CID 88798870) has the molecular formula C58H107NO7S and a molecular weight of 962.56 g/mol. Its IUPAC name is (2S)-3-[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid
PubChem CID88798870
Molecular FormulaC58H107NO7S
Molecular Weight962.56 g/mol
Exact Mass961.78
IUPAC Name(2S)-3-[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CSC[C@@H](NC(=O)CCCCCCCCCCCCCCC)C(=O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C58H107NO7S/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-56(61)65-50-53(66-57(62)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2)51-67-52-54(58(63)64)59-55(60)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3/h25-28,53-54H,4-24,29-52H2,1-3H3,(H,59,60)(H,63,64)/b27-25-,28-26-/t53-,54-/m1/s1
InChIKeyJWIOBJHPEPDXIC-VEQIMHAQSA-N
XLogP17.30
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds53
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500962.56
LogP ≤ 517.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-3-[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid with MolForge

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Related Compounds

(2S)-2-[[2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(tetradecanoylamino)propanoyl]amino]acetyl]amino]pentanedioic acid
CID 10486302
[(2S)-2-octadec-9-enoyloxybutyl] octadec-9-enoate
CID 58948047
[2-heptadecanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-henicos-11-enoate
CID 165242612
[(2S)-1-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate
CID 131756037
[(2R)-2,3-di(octadecanoyloxy)propyl] icos-11-enoate
CID 162813645
[(2S)-3-[(Z)-docos-13-enoyl]oxy-2-pentadecanoyloxypropyl] tetracosanoate
CID 131757880
[(2S)-2,3-di(hexadecanoyloxy)propyl] (Z)-octadec-11-enoate
CID 131750533
[2-[(Z)-henicos-9-enoyl]oxy-3-[(Z)-hexadec-7-enoyl]oxypropyl] (Z)-docos-11-enoate
CID 138122020
(2-henicosanoyloxy-3-hexadecanoyloxypropyl) (Z)-triacont-19-enoate
CID 165239018
[(2S)-3-[(Z)-hexadec-9-enoyl]oxy-2-pentadecanoyloxypropyl] docosanoate
CID 131757231
[2-henicosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-octacos-17-enoate
CID 165317824
[2-heptadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] docosanoate
CID 138183020

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid?
The IUPAC name of (2S)-3-[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid (CID 88798870) is (2S)-3-[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid?
The canonical SMILES for (2S)-3-[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CSC[C@@H](NC(=O)CCCCCCCCCCCCCCC)C(=O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of (2S)-3-[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid?
The InChIKey is JWIOBJHPEPDXIC-VEQIMHAQSA-N. The full InChI is InChI=1S/C58H107NO7S/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-56(61)65-50-53(66-57(62)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2)51-67-52-54(58(63)64)59-55(60)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3/h25-28,53-54H,4-24,29-52H2,1-3H3,(H,59,60)(H,63,64)/b27-25-,28-26-/t53-,54-/m1/s1.
What are the key properties of (2S)-3-[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid?
(2S)-3-[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid has a molecular weight of 962.56 g/mol, XLogP of 17.30, 53 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid is sourced from PubChem (CID 88798870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).