About [5-[7-[2-[2-[2-[7-[5-[2-(3-hydroxypropyl)-5-[2-[2-(2-propan-2-ylsulfanylethoxy)ethoxy]ethylsulfanyl]pentanoyl]oxypentanoyloxy]-4-propan-2-yloxycarbonylheptyl]sulfanylethoxy]ethoxy]ethylsulfanyl]-4-propan-2-yloxycarbonylheptoxy]-5-oxopentyl] 2-(3-hydroxypropyl)-5-[2-[2-(2-propan-2-ylsulfanylethoxy)ethoxy]ethylsulfanyl]pentanoate
[5-[7-[2-[2-[2-[7-[5-[2-(3-hydroxypropyl)-5-[2-[2-(2-propan-2-ylsulfanylethoxy)ethoxy]ethylsulfanyl]pentanoyl]oxypentanoyloxy]-4-propan-2-yloxycarbonylheptyl]sulfanylethoxy]ethoxy]ethylsulfanyl]-4-propan-2-yloxycarbonylheptoxy]-5-oxopentyl] 2-(3-hydroxypropyl)-5-[2-[2-(2-propan-2-ylsulfanylethoxy)ethoxy]ethylsulfanyl]pentanoate (PubChem CID 129012900) has the molecular formula C72H134O20S6
and a molecular weight of 1512.25 g/mol. Its IUPAC name is [5-[7-[2-[2-[2-[7-[5-[2-(3-hydroxypropyl)-5-[2-[2-(2-propan-2-ylsulfanylethoxy)ethoxy]ethylsulfanyl]pentanoyl]oxypentanoyloxy]-4-propan-2-yloxycarbonylheptyl]sulfanylethoxy]ethoxy]ethylsulfanyl]-4-propan-2-yloxycarbonylheptoxy]-5-oxopentyl] 2-(3-hydroxypropyl)-5-[2-[2-(2-propan-2-ylsulfanylethoxy)ethoxy]ethylsulfanyl]pentanoate.
Molecular Properties
| Compound Name | [5-[7-[2-[2-[2-[7-[5-[2-(3-hydroxypropyl)-5-[2-[2-(2-propan-2-ylsulfanylethoxy)ethoxy]ethylsulfanyl]pentanoyl]oxypentanoyloxy]-4-propan-2-yloxycarbonylheptyl]sulfanylethoxy]ethoxy]ethylsulfanyl]-4-propan-2-yloxycarbonylheptoxy]-5-oxopentyl] 2-(3-hydroxypropyl)-5-[2-[2-(2-propan-2-ylsulfanylethoxy)ethoxy]ethylsulfanyl]pentanoate |
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| PubChem CID | 129012900 |
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| Molecular Formula | C72H134O20S6 |
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| Molecular Weight | 1512.25 g/mol |
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| Exact Mass | 1510.78 |
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| IUPAC Name | [5-[7-[2-[2-[2-[7-[5-[2-(3-hydroxypropyl)-5-[2-[2-(2-propan-2-ylsulfanylethoxy)ethoxy]ethylsulfanyl]pentanoyl]oxypentanoyloxy]-4-propan-2-yloxycarbonylheptyl]sulfanylethoxy]ethoxy]ethylsulfanyl]-4-propan-2-yloxycarbonylheptoxy]-5-oxopentyl] 2-(3-hydroxypropyl)-5-[2-[2-(2-propan-2-ylsulfanylethoxy)ethoxy]ethylsulfanyl]pentanoate |
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| SMILES | CC(C)OC(=O)C(CCCOC(=O)CCCCOC(=O)C(CCCO)CCCSCCOCCOCCSC(C)C)CCCSCCOCCOCCSCCCC(CCCOC(=O)CCCCOC(=O)C(CCCO)CCCSCCOCCOCCSC(C)C)C(=O)OC(C)C |
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| InChI | InChI=1S/C72H134O20S6/c1-59(2)91-71(79)65(23-15-35-87-67(75)29-9-11-33-89-69(77)63(21-13-31-73)25-17-49-93-53-45-83-39-41-85-47-57-97-61(5)6)27-19-51-95-55-43-81-37-38-82-44-56-96-52-20-28-66(72(80)92-60(3)4)24-16-36-88-68(76)30-10-12-34-90-70(78)64(22-14-32-74)26-18-50-94-54-46-84-40-42-86-48-58-98-62(7)8/h59-66,73-74H,9-58H2,1-8H3 |
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| InChIKey | SYZWHVKVNXSUSM-UHFFFAOYSA-N |
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| XLogP | 13.41 |
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| TPSA | 253.64 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 26 |
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| Rotatable Bonds | 75 |
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| Heavy Atoms | 98 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1512.25 |
| LogP ≤ 5 | 13.41 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 26 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze [5-[7-[2-[2-[2-[7-[5-[2-(3-hydroxypropyl)-5-[2-[2-(2-propan-2-ylsulfanylethoxy)ethoxy]ethylsulfanyl]pentanoyl]oxypentanoyloxy]-4-propan-2-yloxycarbonylheptyl]sulfanylethoxy]ethoxy]ethylsulfanyl]-4-propan-2-yloxycarbonylheptoxy]-5-oxopentyl] 2-(3-hydroxypropyl)-5-[2-[2-(2-propan-2-ylsulfanylethoxy)ethoxy]ethylsulfanyl]pentanoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [5-[7-[2-[2-[2-[7-[5-[2-(3-hydroxypropyl)-5-[2-[2-(2-propan-2-ylsulfanylethoxy)ethoxy]ethylsulfanyl]pentanoyl]oxypentanoyloxy]-4-propan-2-yloxycarbonylheptyl]sulfanylethoxy]ethoxy]ethylsulfanyl]-4-propan-2-yloxycarbonylheptoxy]-5-oxopentyl] 2-(3-hydroxypropyl)-5-[2-[2-(2-propan-2-ylsulfanylethoxy)ethoxy]ethylsulfanyl]pentanoate?
The IUPAC name of [5-[7-[2-[2-[2-[7-[5-[2-(3-hydroxypropyl)-5-[2-[2-(2-propan-2-ylsulfanylethoxy)ethoxy]ethylsulfanyl]pentanoyl]oxypentanoyloxy]-4-propan-2-yloxycarbonylheptyl]sulfanylethoxy]ethoxy]ethylsulfanyl]-4-propan-2-yloxycarbonylheptoxy]-5-oxopentyl] 2-(3-hydroxypropyl)-5-[2-[2-(2-propan-2-ylsulfanylethoxy)ethoxy]ethylsulfanyl]pentanoate (CID 129012900) is [5-[7-[2-[2-[2-[7-[5-[2-(3-hydroxypropyl)-5-[2-[2-(2-propan-2-ylsulfanylethoxy)ethoxy]ethylsulfanyl]pentanoyl]oxypentanoyloxy]-4-propan-2-yloxycarbonylheptyl]sulfanylethoxy]ethoxy]ethylsulfanyl]-4-propan-2-yloxycarbonylheptoxy]-5-oxopentyl] 2-(3-hydroxypropyl)-5-[2-[2-(2-propan-2-ylsulfanylethoxy)ethoxy]ethylsulfanyl]pentanoate.
What is the SMILES notation for [5-[7-[2-[2-[2-[7-[5-[2-(3-hydroxypropyl)-5-[2-[2-(2-propan-2-ylsulfanylethoxy)ethoxy]ethylsulfanyl]pentanoyl]oxypentanoyloxy]-4-propan-2-yloxycarbonylheptyl]sulfanylethoxy]ethoxy]ethylsulfanyl]-4-propan-2-yloxycarbonylheptoxy]-5-oxopentyl] 2-(3-hydroxypropyl)-5-[2-[2-(2-propan-2-ylsulfanylethoxy)ethoxy]ethylsulfanyl]pentanoate?
The canonical SMILES for [5-[7-[2-[2-[2-[7-[5-[2-(3-hydroxypropyl)-5-[2-[2-(2-propan-2-ylsulfanylethoxy)ethoxy]ethylsulfanyl]pentanoyl]oxypentanoyloxy]-4-propan-2-yloxycarbonylheptyl]sulfanylethoxy]ethoxy]ethylsulfanyl]-4-propan-2-yloxycarbonylheptoxy]-5-oxopentyl] 2-(3-hydroxypropyl)-5-[2-[2-(2-propan-2-ylsulfanylethoxy)ethoxy]ethylsulfanyl]pentanoate is CC(C)OC(=O)C(CCCOC(=O)CCCCOC(=O)C(CCCO)CCCSCCOCCOCCSC(C)C)CCCSCCOCCOCCSCCCC(CCCOC(=O)CCCCOC(=O)C(CCCO)CCCSCCOCCOCCSC(C)C)C(=O)OC(C)C.
What is the InChIKey of [5-[7-[2-[2-[2-[7-[5-[2-(3-hydroxypropyl)-5-[2-[2-(2-propan-2-ylsulfanylethoxy)ethoxy]ethylsulfanyl]pentanoyl]oxypentanoyloxy]-4-propan-2-yloxycarbonylheptyl]sulfanylethoxy]ethoxy]ethylsulfanyl]-4-propan-2-yloxycarbonylheptoxy]-5-oxopentyl] 2-(3-hydroxypropyl)-5-[2-[2-(2-propan-2-ylsulfanylethoxy)ethoxy]ethylsulfanyl]pentanoate?
The InChIKey is SYZWHVKVNXSUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H134O20S6/c1-59(2)91-71(79)65(23-15-35-87-67(75)29-9-11-33-89-69(77)63(21-13-31-73)25-17-49-93-53-45-83-39-41-85-47-57-97-61(5)6)27-19-51-95-55-43-81-37-38-82-44-56-96-52-20-28-66(72(80)92-60(3)4)24-16-36-88-68(76)30-10-12-34-90-70(78)64(22-14-32-74)26-18-50-94-54-46-84-40-42-86-48-58-98-62(7)8/h59-66,73-74H,9-58H2,1-8H3.
What are the key properties of [5-[7-[2-[2-[2-[7-[5-[2-(3-hydroxypropyl)-5-[2-[2-(2-propan-2-ylsulfanylethoxy)ethoxy]ethylsulfanyl]pentanoyl]oxypentanoyloxy]-4-propan-2-yloxycarbonylheptyl]sulfanylethoxy]ethoxy]ethylsulfanyl]-4-propan-2-yloxycarbonylheptoxy]-5-oxopentyl] 2-(3-hydroxypropyl)-5-[2-[2-(2-propan-2-ylsulfanylethoxy)ethoxy]ethylsulfanyl]pentanoate?
[5-[7-[2-[2-[2-[7-[5-[2-(3-hydroxypropyl)-5-[2-[2-(2-propan-2-ylsulfanylethoxy)ethoxy]ethylsulfanyl]pentanoyl]oxypentanoyloxy]-4-propan-2-yloxycarbonylheptyl]sulfanylethoxy]ethoxy]ethylsulfanyl]-4-propan-2-yloxycarbonylheptoxy]-5-oxopentyl] 2-(3-hydroxypropyl)-5-[2-[2-(2-propan-2-ylsulfanylethoxy)ethoxy]ethylsulfanyl]pentanoate has a molecular weight of 1512.25 g/mol, XLogP of 13.41, 75 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[7-[2-[2-[2-[7-[5-[2-(3-hydroxypropyl)-5-[2-[2-(2-propan-2-ylsulfanylethoxy)ethoxy]ethylsulfanyl]pentanoyl]oxypentanoyloxy]-4-propan-2-yloxycarbonylheptyl]sulfanylethoxy]ethoxy]ethylsulfanyl]-4-propan-2-yloxycarbonylheptoxy]-5-oxopentyl] 2-(3-hydroxypropyl)-5-[2-[2-(2-propan-2-ylsulfanylethoxy)ethoxy]ethylsulfanyl]pentanoate is sourced from PubChem (CID 129012900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).