5-[7-[(1R,2S)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl]heptylsulfanyl]-1-phenyltetrazole

C55H100N4OS — CID 102574729

IUPAC5-[7-[(1R,2S)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl]heptylsulfanyl]-1-phenyltetrazole
SMILESCCCCCCCCCCCCCCCCCC[C@H](C)[C@H](CCCCCCCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCSc1nnnn1-c1ccccc1)OC
InChIInChI=1S/C55H100N4OS/c1-4-5-6-7-8-9-10-11-12-13-16-19-22-25-29-35-42-50(2)54(60-3)47-40-32-27-24-21-18-15-14-17-20-23-26-30-36-43-51-49-52(51)44-37-31-28-33-41-48-61-55-56-57-58-59(55)53-45-38-34-39-46-53/h34,38-39,45-46,50-52,54H,4-33,35-37,40-44,47-49H2,1-3H3/t50-,51-,52+,54-/m0/s1
InChIKeyOWFBRVIEKCYIGA-IECSYMMHSA-N
MW865.50 g/mol
LogP18.28
Rot. Bonds46

About 5-[7-[(1R,2S)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl]heptylsulfanyl]-1-phenyltetrazole

5-[7-[(1R,2S)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl]heptylsulfanyl]-1-phenyltetrazole (PubChem CID 102574729) has the molecular formula C55H100N4OS and a molecular weight of 865.50 g/mol. Its IUPAC name is 5-[7-[(1R,2S)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl]heptylsulfanyl]-1-phenyltetrazole.

Molecular Properties

Compound Name5-[7-[(1R,2S)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl]heptylsulfanyl]-1-phenyltetrazole
PubChem CID102574729
Molecular FormulaC55H100N4OS
Molecular Weight865.50 g/mol
Exact Mass864.76
IUPAC Name5-[7-[(1R,2S)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl]heptylsulfanyl]-1-phenyltetrazole
SMILESCCCCCCCCCCCCCCCCCC[C@H](C)[C@H](CCCCCCCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCSc1nnnn1-c1ccccc1)OC
InChIInChI=1S/C55H100N4OS/c1-4-5-6-7-8-9-10-11-12-13-16-19-22-25-29-35-42-50(2)54(60-3)47-40-32-27-24-21-18-15-14-17-20-23-26-30-36-43-51-49-52(51)44-37-31-28-33-41-48-61-55-56-57-58-59(55)53-45-38-34-39-46-53/h34,38-39,45-46,50-52,54H,4-33,35-37,40-44,47-49H2,1-3H3/t50-,51-,52+,54-/m0/s1
InChIKeyOWFBRVIEKCYIGA-IECSYMMHSA-N
XLogP18.28
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds46
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.50
LogP ≤ 518.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[7-[(1R,2S)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl]heptylsulfanyl]-1-phenyltetrazole with MolForge

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Related Compounds

5-heptylsulfanyl-1-phenyltetrazole
CID 141458526
5-(1-phenyltetrazol-5-yl)sulfanylpentanenitrile
CID 60625385
N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]pentan-1-amine
CID 62577878
4-(1-phenyltetrazol-5-yl)sulfanyl-N-propylbutan-1-amine
CID 62579162
1-phenyl-5-(2-propan-2-yloxyethylsulfanyl)tetrazole
CID 47095844
ethyl 2-amino-4-(1-phenyltetrazol-5-yl)sulfanylbutanoate
CID 63035562
3-methyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]butan-2-amine
CID 62577666
N-(2-methoxyethyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 62578744
methyl [(E)-7-(1-phenyltetrazol-5-yl)sulfanylhept-2-enyl] carbonate
CID 71762755
4-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylbutan-1-ol
CID 110931394
dimethyl-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]azanium
CID 4064141
2-ethoxy-4-(1-phenyltetrazol-5-yl)sulfanylbutanoic acid
CID 63098592

Frequently Asked Questions

What is the IUPAC name of 5-[7-[(1R,2S)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl]heptylsulfanyl]-1-phenyltetrazole?
The IUPAC name of 5-[7-[(1R,2S)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl]heptylsulfanyl]-1-phenyltetrazole (CID 102574729) is 5-[7-[(1R,2S)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl]heptylsulfanyl]-1-phenyltetrazole.
What is the SMILES notation for 5-[7-[(1R,2S)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl]heptylsulfanyl]-1-phenyltetrazole?
The canonical SMILES for 5-[7-[(1R,2S)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl]heptylsulfanyl]-1-phenyltetrazole is CCCCCCCCCCCCCCCCCC[C@H](C)[C@H](CCCCCCCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCSc1nnnn1-c1ccccc1)OC.
What is the InChIKey of 5-[7-[(1R,2S)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl]heptylsulfanyl]-1-phenyltetrazole?
The InChIKey is OWFBRVIEKCYIGA-IECSYMMHSA-N. The full InChI is InChI=1S/C55H100N4OS/c1-4-5-6-7-8-9-10-11-12-13-16-19-22-25-29-35-42-50(2)54(60-3)47-40-32-27-24-21-18-15-14-17-20-23-26-30-36-43-51-49-52(51)44-37-31-28-33-41-48-61-55-56-57-58-59(55)53-45-38-34-39-46-53/h34,38-39,45-46,50-52,54H,4-33,35-37,40-44,47-49H2,1-3H3/t50-,51-,52+,54-/m0/s1.
What are the key properties of 5-[7-[(1R,2S)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl]heptylsulfanyl]-1-phenyltetrazole?
5-[7-[(1R,2S)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl]heptylsulfanyl]-1-phenyltetrazole has a molecular weight of 865.50 g/mol, XLogP of 18.28, 46 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[(1R,2S)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl]heptylsulfanyl]-1-phenyltetrazole is sourced from PubChem (CID 102574729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).