[5-[7-[6-[7-[5-[2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoyl]oxypentanoyloxy]-4-propan-2-yloxycarbonylheptyl]sulfanylhexylsulfanyl]-4-propan-2-yloxycarbonylheptoxy]-5-oxopentyl] 2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoate

C72H134O14S6 — CID 129012901

IUPAC[5-[7-[6-[7-[5-[2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoyl]oxypentanoyloxy]-4-propan-2-yloxycarbonylheptyl]sulfanylhexylsulfanyl]-4-propan-2-yloxycarbonylheptoxy]-5-oxopentyl] 2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoate
SMILESCC(C)OC(=O)C(CCCOC(=O)CCCCOC(=O)C(CCCO)CCCSCCCCCCSC(C)C)CCCSCCCCCCSCCCC(CCCOC(=O)CCCCOC(=O)C(CCCO)CCCSCCCCCCSC(C)C)C(=O)OC(C)C
InChIInChI=1S/C72H134O14S6/c1-59(2)85-71(79)65(35-27-47-81-67(75)41-15-17-45-83-69(77)63(33-25-43-73)37-29-53-87-51-21-11-13-23-57-91-61(5)6)39-31-55-89-49-19-9-10-20-50-90-56-32-40-66(72(80)86-60(3)4)36-28-48-82-68(76)42-16-18-46-84-70(78)64(34-26-44-74)38-30-54-88-52-22-12-14-24-58-92-62(7)8/h59-66,73-74H,9-58H2,1-8H3
InChIKeyHEKNJDMIYCFDPE-UHFFFAOYSA-N
MW1416.25 g/mol
LogP17.99
Rot. Bonds69

About [5-[7-[6-[7-[5-[2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoyl]oxypentanoyloxy]-4-propan-2-yloxycarbonylheptyl]sulfanylhexylsulfanyl]-4-propan-2-yloxycarbonylheptoxy]-5-oxopentyl] 2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoate

[5-[7-[6-[7-[5-[2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoyl]oxypentanoyloxy]-4-propan-2-yloxycarbonylheptyl]sulfanylhexylsulfanyl]-4-propan-2-yloxycarbonylheptoxy]-5-oxopentyl] 2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoate (PubChem CID 129012901) has the molecular formula C72H134O14S6 and a molecular weight of 1416.25 g/mol. Its IUPAC name is [5-[7-[6-[7-[5-[2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoyl]oxypentanoyloxy]-4-propan-2-yloxycarbonylheptyl]sulfanylhexylsulfanyl]-4-propan-2-yloxycarbonylheptoxy]-5-oxopentyl] 2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoate.

Molecular Properties

Compound Name[5-[7-[6-[7-[5-[2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoyl]oxypentanoyloxy]-4-propan-2-yloxycarbonylheptyl]sulfanylhexylsulfanyl]-4-propan-2-yloxycarbonylheptoxy]-5-oxopentyl] 2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoate
PubChem CID129012901
Molecular FormulaC72H134O14S6
Molecular Weight1416.25 g/mol
Exact Mass1414.81
IUPAC Name[5-[7-[6-[7-[5-[2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoyl]oxypentanoyloxy]-4-propan-2-yloxycarbonylheptyl]sulfanylhexylsulfanyl]-4-propan-2-yloxycarbonylheptoxy]-5-oxopentyl] 2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoate
SMILESCC(C)OC(=O)C(CCCOC(=O)CCCCOC(=O)C(CCCO)CCCSCCCCCCSC(C)C)CCCSCCCCCCSCCCC(CCCOC(=O)CCCCOC(=O)C(CCCO)CCCSCCCCCCSC(C)C)C(=O)OC(C)C
InChIInChI=1S/C72H134O14S6/c1-59(2)85-71(79)65(35-27-47-81-67(75)41-15-17-45-83-69(77)63(33-25-43-73)37-29-53-87-51-21-11-13-23-57-91-61(5)6)39-31-55-89-49-19-9-10-20-50-90-56-32-40-66(72(80)86-60(3)4)36-28-48-82-68(76)42-16-18-46-84-70(78)64(34-26-44-74)38-30-54-88-52-22-12-14-24-58-92-62(7)8/h59-66,73-74H,9-58H2,1-8H3
InChIKeyHEKNJDMIYCFDPE-UHFFFAOYSA-N
XLogP17.99
TPSA198.26 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds69
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001416.25
LogP ≤ 517.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [5-[7-[6-[7-[5-[2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoyl]oxypentanoyloxy]-4-propan-2-yloxycarbonylheptyl]sulfanylhexylsulfanyl]-4-propan-2-yloxycarbonylheptoxy]-5-oxopentyl] 2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[7-[6-[7-[5-[2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoyl]oxypentanoyloxy]-4-propan-2-yloxycarbonylheptyl]sulfanylhexylsulfanyl]-4-propan-2-yloxycarbonylheptoxy]-5-oxopentyl] 2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoate?
The IUPAC name of [5-[7-[6-[7-[5-[2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoyl]oxypentanoyloxy]-4-propan-2-yloxycarbonylheptyl]sulfanylhexylsulfanyl]-4-propan-2-yloxycarbonylheptoxy]-5-oxopentyl] 2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoate (CID 129012901) is [5-[7-[6-[7-[5-[2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoyl]oxypentanoyloxy]-4-propan-2-yloxycarbonylheptyl]sulfanylhexylsulfanyl]-4-propan-2-yloxycarbonylheptoxy]-5-oxopentyl] 2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoate.
What is the SMILES notation for [5-[7-[6-[7-[5-[2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoyl]oxypentanoyloxy]-4-propan-2-yloxycarbonylheptyl]sulfanylhexylsulfanyl]-4-propan-2-yloxycarbonylheptoxy]-5-oxopentyl] 2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoate?
The canonical SMILES for [5-[7-[6-[7-[5-[2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoyl]oxypentanoyloxy]-4-propan-2-yloxycarbonylheptyl]sulfanylhexylsulfanyl]-4-propan-2-yloxycarbonylheptoxy]-5-oxopentyl] 2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoate is CC(C)OC(=O)C(CCCOC(=O)CCCCOC(=O)C(CCCO)CCCSCCCCCCSC(C)C)CCCSCCCCCCSCCCC(CCCOC(=O)CCCCOC(=O)C(CCCO)CCCSCCCCCCSC(C)C)C(=O)OC(C)C.
What is the InChIKey of [5-[7-[6-[7-[5-[2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoyl]oxypentanoyloxy]-4-propan-2-yloxycarbonylheptyl]sulfanylhexylsulfanyl]-4-propan-2-yloxycarbonylheptoxy]-5-oxopentyl] 2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoate?
The InChIKey is HEKNJDMIYCFDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H134O14S6/c1-59(2)85-71(79)65(35-27-47-81-67(75)41-15-17-45-83-69(77)63(33-25-43-73)37-29-53-87-51-21-11-13-23-57-91-61(5)6)39-31-55-89-49-19-9-10-20-50-90-56-32-40-66(72(80)86-60(3)4)36-28-48-82-68(76)42-16-18-46-84-70(78)64(34-26-44-74)38-30-54-88-52-22-12-14-24-58-92-62(7)8/h59-66,73-74H,9-58H2,1-8H3.
What are the key properties of [5-[7-[6-[7-[5-[2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoyl]oxypentanoyloxy]-4-propan-2-yloxycarbonylheptyl]sulfanylhexylsulfanyl]-4-propan-2-yloxycarbonylheptoxy]-5-oxopentyl] 2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoate?
[5-[7-[6-[7-[5-[2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoyl]oxypentanoyloxy]-4-propan-2-yloxycarbonylheptyl]sulfanylhexylsulfanyl]-4-propan-2-yloxycarbonylheptoxy]-5-oxopentyl] 2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoate has a molecular weight of 1416.25 g/mol, XLogP of 17.99, 69 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[7-[6-[7-[5-[2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoyl]oxypentanoyloxy]-4-propan-2-yloxycarbonylheptyl]sulfanylhexylsulfanyl]-4-propan-2-yloxycarbonylheptoxy]-5-oxopentyl] 2-(3-hydroxypropyl)-5-(6-propan-2-ylsulfanylhexylsulfanyl)pentanoate is sourced from PubChem (CID 129012901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).