heptadecan-9-yl 8-[(6-decoxy-6-oxohexyl)-[2-[[2-[3-(dimethylcarbamothioylamino)propyl-[2-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-undecoxyhexyl)amino]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethyl]amino]octanoate

C97H189N7O10S — CID 176630370

About heptadecan-9-yl 8-[(6-decoxy-6-oxohexyl)-[2-[[2-[3-(dimethylcarbamothioylamino)propyl-[2-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-undecoxyhexyl)amino]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethyl]amino]octanoate

heptadecan-9-yl 8-[(6-decoxy-6-oxohexyl)-[2-[[2-[3-(dimethylcarbamothioylamino)propyl-[2-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-undecoxyhexyl)amino]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethyl]amino]octanoate (PubChem CID 176630370) has the molecular formula C97H189N7O10S and a molecular weight of 1645.68 g/mol. Its IUPAC name is heptadecan-9-yl 8-[(6-decoxy-6-oxohexyl)-[2-[[2-[3-(dimethylcarbamothioylamino)propyl-[2-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-undecoxyhexyl)amino]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethyl]amino]octanoate.

Molecular Properties

• Compound Name: heptadecan-9-yl 8-[(6-decoxy-6-oxohexyl)-[2-[[2-[3-(dimethylcarbamothioylamino)propyl-[2-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-undecoxyhexyl)amino]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethyl]amino]octanoate
• PubChem CID: 176630370
• Molecular Formula: C97H189N7O10S
• Molecular Weight: 1645.68 g/mol
• Exact Mass: 1644.42
• IUPAC Name: heptadecan-9-yl 8-[(6-decoxy-6-oxohexyl)-[2-[[2-[3-(dimethylcarbamothioylamino)propyl-[2-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-undecoxyhexyl)amino]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethyl]amino]octanoate
• SMILES: CCCCCCCCCCCOC(=O)CCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCNC(=O)CN(CCCNC(=S)N(C)C)CC(=O)NCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCCCC(=O)OCCCCCCCCCC
• InChI: InChI=1S/C97H189N7O10S/c1-9-15-21-27-33-35-37-49-65-86-112-94(108)72-59-51-63-81-103(79-61-47-39-45-57-74-96(110)114-90(69-54-42-31-25-19-13-5)70-55-43-32-26-20-14-6)84-77-99-92(106)88-104(82-66-75-100-97(115)101(7)8)87-91(105)98-76-83-102(80-62-50-58-71-93(107)111-85-64-48-36-34-28-22-16-10-2)78-60-46-38-44-56-73-95(109)113-89(67-52-40-29-23-17-11-3)68-53-41-30-24-18-12-4/h89-90H,9-88H2,1-8H3,(H,98,105)(H,99,106)(H,100,115)
• InChIKey: FSQAKVXEFVXSMO-UHFFFAOYSA-N
• XLogP: 24.34
• TPSA: 188.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 91
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1645.68
LogP ≤ 5	24.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[(6-decoxy-6-oxohexyl)-[2-[[2-[3-(dimethylcarbamothioylamino)propyl-[2-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-undecoxyhexyl)amino]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethyl]amino]octanoate?

The IUPAC name of heptadecan-9-yl 8-[(6-decoxy-6-oxohexyl)-[2-[[2-[3-(dimethylcarbamothioylamino)propyl-[2-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-undecoxyhexyl)amino]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethyl]amino]octanoate (CID 176630370) is heptadecan-9-yl 8-[(6-decoxy-6-oxohexyl)-[2-[[2-[3-(dimethylcarbamothioylamino)propyl-[2-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-undecoxyhexyl)amino]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethyl]amino]octanoate.

What is the SMILES notation for heptadecan-9-yl 8-[(6-decoxy-6-oxohexyl)-[2-[[2-[3-(dimethylcarbamothioylamino)propyl-[2-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-undecoxyhexyl)amino]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethyl]amino]octanoate?

The canonical SMILES for heptadecan-9-yl 8-[(6-decoxy-6-oxohexyl)-[2-[[2-[3-(dimethylcarbamothioylamino)propyl-[2-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-undecoxyhexyl)amino]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethyl]amino]octanoate is CCCCCCCCCCCOC(=O)CCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCNC(=O)CN(CCCNC(=S)N(C)C)CC(=O)NCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCCCC(=O)OCCCCCCCCCC.

What is the InChIKey of heptadecan-9-yl 8-[(6-decoxy-6-oxohexyl)-[2-[[2-[3-(dimethylcarbamothioylamino)propyl-[2-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-undecoxyhexyl)amino]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethyl]amino]octanoate?

The InChIKey is FSQAKVXEFVXSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H189N7O10S/c1-9-15-21-27-33-35-37-49-65-86-112-94(108)72-59-51-63-81-103(79-61-47-39-45-57-74-96(110)114-90(69-54-42-31-25-19-13-5)70-55-43-32-26-20-14-6)84-77-99-92(106)88-104(82-66-75-100-97(115)101(7)8)87-91(105)98-76-83-102(80-62-50-58-71-93(107)111-85-64-48-36-34-28-22-16-10-2)78-60-46-38-44-56-73-95(109)113-89(67-52-40-29-23-17-11-3)68-53-41-30-24-18-12-4/h89-90H,9-88H2,1-8H3,(H,98,105)(H,99,106)(H,100,115).

What are the key properties of heptadecan-9-yl 8-[(6-decoxy-6-oxohexyl)-[2-[[2-[3-(dimethylcarbamothioylamino)propyl-[2-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-undecoxyhexyl)amino]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethyl]amino]octanoate?

heptadecan-9-yl 8-[(6-decoxy-6-oxohexyl)-[2-[[2-[3-(dimethylcarbamothioylamino)propyl-[2-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-undecoxyhexyl)amino]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethyl]amino]octanoate has a molecular weight of 1645.68 g/mol, XLogP of 24.34, 91 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for heptadecan-9-yl 8-[(6-decoxy-6-oxohexyl)-[2-[[2-[3-(dimethylcarbamothioylamino)propyl-[2-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-undecoxyhexyl)amino]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethyl]amino]octanoate is sourced from PubChem (CID 176630370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).