1-O-[9-methyl-13-[2-[11-(4-morpholin-4-ylbutoxy)-19-oxo-19-(3-pentyloctoxy)nonadecanoyl]oxyethyl]-3-pentyloctadecyl] 19-O-(3-pentyloctyl) 9-(4-pyrrolidin-1-ylbutoxy)nonadecanedioate

C106H204N2O11 — CID 139372313

About 1-O-[9-methyl-13-[2-[11-(4-morpholin-4-ylbutoxy)-19-oxo-19-(3-pentyloctoxy)nonadecanoyl]oxyethyl]-3-pentyloctadecyl] 19-O-(3-pentyloctyl) 9-(4-pyrrolidin-1-ylbutoxy)nonadecanedioate

1-O-[9-methyl-13-[2-[11-(4-morpholin-4-ylbutoxy)-19-oxo-19-(3-pentyloctoxy)nonadecanoyl]oxyethyl]-3-pentyloctadecyl] 19-O-(3-pentyloctyl) 9-(4-pyrrolidin-1-ylbutoxy)nonadecanedioate (PubChem CID 139372313) has the molecular formula C106H204N2O11 and a molecular weight of 1682.80 g/mol. Its IUPAC name is 1-O-[9-methyl-13-[2-[11-(4-morpholin-4-ylbutoxy)-19-oxo-19-(3-pentyloctoxy)nonadecanoyl]oxyethyl]-3-pentyloctadecyl] 19-O-(3-pentyloctyl) 9-(4-pyrrolidin-1-ylbutoxy)nonadecanedioate.

Molecular Properties

• Compound Name: 1-O-[9-methyl-13-[2-[11-(4-morpholin-4-ylbutoxy)-19-oxo-19-(3-pentyloctoxy)nonadecanoyl]oxyethyl]-3-pentyloctadecyl] 19-O-(3-pentyloctyl) 9-(4-pyrrolidin-1-ylbutoxy)nonadecanedioate
• PubChem CID: 139372313
• Molecular Formula: C106H204N2O11
• Molecular Weight: 1682.80 g/mol
• Exact Mass: 1681.55
• IUPAC Name: 1-O-[9-methyl-13-[2-[11-(4-morpholin-4-ylbutoxy)-19-oxo-19-(3-pentyloctoxy)nonadecanoyl]oxyethyl]-3-pentyloctadecyl] 19-O-(3-pentyloctyl) 9-(4-pyrrolidin-1-ylbutoxy)nonadecanedioate
• SMILES: CCCCCC(CCCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCCC(C)CCCC(CCCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)OCCCCN1CCOCC1)OCCCCN1CCCC1
• InChI: InChI=1S/C106H204N2O11/c1-8-14-37-62-97(63-38-15-9-2)78-90-116-103(109)74-49-32-24-20-22-28-45-70-101(114-88-57-55-84-107-82-53-54-83-107)72-47-30-26-35-52-77-106(112)118-92-80-99(66-41-18-12-5)68-44-36-43-60-96(7)61-59-69-100(67-42-19-13-6)81-93-119-104(110)75-50-33-25-21-23-29-46-71-102(115-89-58-56-85-108-86-94-113-95-87-108)73-48-31-27-34-51-76-105(111)117-91-79-98(64-39-16-10-3)65-40-17-11-4/h96-102H,8-95H2,1-7H3
• InChIKey: NBLNKELGTHGUHN-UHFFFAOYSA-N
• XLogP: 30.67
• TPSA: 139.37 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 94
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1682.80
LogP ≤ 5	30.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-[9-methyl-13-[2-[11-(4-morpholin-4-ylbutoxy)-19-oxo-19-(3-pentyloctoxy)nonadecanoyl]oxyethyl]-3-pentyloctadecyl] 19-O-(3-pentyloctyl) 9-(4-pyrrolidin-1-ylbutoxy)nonadecanedioate?

The IUPAC name of 1-O-[9-methyl-13-[2-[11-(4-morpholin-4-ylbutoxy)-19-oxo-19-(3-pentyloctoxy)nonadecanoyl]oxyethyl]-3-pentyloctadecyl] 19-O-(3-pentyloctyl) 9-(4-pyrrolidin-1-ylbutoxy)nonadecanedioate (CID 139372313) is 1-O-[9-methyl-13-[2-[11-(4-morpholin-4-ylbutoxy)-19-oxo-19-(3-pentyloctoxy)nonadecanoyl]oxyethyl]-3-pentyloctadecyl] 19-O-(3-pentyloctyl) 9-(4-pyrrolidin-1-ylbutoxy)nonadecanedioate.

What is the SMILES notation for 1-O-[9-methyl-13-[2-[11-(4-morpholin-4-ylbutoxy)-19-oxo-19-(3-pentyloctoxy)nonadecanoyl]oxyethyl]-3-pentyloctadecyl] 19-O-(3-pentyloctyl) 9-(4-pyrrolidin-1-ylbutoxy)nonadecanedioate?

The canonical SMILES for 1-O-[9-methyl-13-[2-[11-(4-morpholin-4-ylbutoxy)-19-oxo-19-(3-pentyloctoxy)nonadecanoyl]oxyethyl]-3-pentyloctadecyl] 19-O-(3-pentyloctyl) 9-(4-pyrrolidin-1-ylbutoxy)nonadecanedioate is CCCCCC(CCCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCCC(C)CCCC(CCCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)OCCCCN1CCOCC1)OCCCCN1CCCC1.

What is the InChIKey of 1-O-[9-methyl-13-[2-[11-(4-morpholin-4-ylbutoxy)-19-oxo-19-(3-pentyloctoxy)nonadecanoyl]oxyethyl]-3-pentyloctadecyl] 19-O-(3-pentyloctyl) 9-(4-pyrrolidin-1-ylbutoxy)nonadecanedioate?

The InChIKey is NBLNKELGTHGUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H204N2O11/c1-8-14-37-62-97(63-38-15-9-2)78-90-116-103(109)74-49-32-24-20-22-28-45-70-101(114-88-57-55-84-107-82-53-54-83-107)72-47-30-26-35-52-77-106(112)118-92-80-99(66-41-18-12-5)68-44-36-43-60-96(7)61-59-69-100(67-42-19-13-6)81-93-119-104(110)75-50-33-25-21-23-29-46-71-102(115-89-58-56-85-108-86-94-113-95-87-108)73-48-31-27-34-51-76-105(111)117-91-79-98(64-39-16-10-3)65-40-17-11-4/h96-102H,8-95H2,1-7H3.

What are the key properties of 1-O-[9-methyl-13-[2-[11-(4-morpholin-4-ylbutoxy)-19-oxo-19-(3-pentyloctoxy)nonadecanoyl]oxyethyl]-3-pentyloctadecyl] 19-O-(3-pentyloctyl) 9-(4-pyrrolidin-1-ylbutoxy)nonadecanedioate?

1-O-[9-methyl-13-[2-[11-(4-morpholin-4-ylbutoxy)-19-oxo-19-(3-pentyloctoxy)nonadecanoyl]oxyethyl]-3-pentyloctadecyl] 19-O-(3-pentyloctyl) 9-(4-pyrrolidin-1-ylbutoxy)nonadecanedioate has a molecular weight of 1682.80 g/mol, XLogP of 30.67, 94 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[9-methyl-13-[2-[11-(4-morpholin-4-ylbutoxy)-19-oxo-19-(3-pentyloctoxy)nonadecanoyl]oxyethyl]-3-pentyloctadecyl] 19-O-(3-pentyloctyl) 9-(4-pyrrolidin-1-ylbutoxy)nonadecanedioate is sourced from PubChem (CID 139372313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).