1-O-[(8Z,11Z,30Z,33Z)-7-butyl-21-[3-(dimethylamino)propyl-nonylcarbamoyl]-2-hexylnonatriaconta-8,11,30,33-tetraenyl] 19-O-(2-butyloctyl) 10-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate

C111H210N4O6 — CID 134470445

IUPAC1-O-[(8Z,11Z,30Z,33Z)-7-butyl-21-[3-(dimethylamino)propyl-nonylcarbamoyl]-2-hexylnonatriaconta-8,11,30,33-tetraenyl] 19-O-(2-butyloctyl) 10-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\C(CCCC)CCCCC(CCCCCC)COC(=O)CCCCCCCCC(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)N(CCCN1CCCC1)C(=O)CCCCCCCC)C(=O)N(CCCCCCCCC)CCCN(C)C
InChIInChI=1S/C111H210N4O6/c1-10-17-24-29-32-33-34-35-36-37-38-41-44-47-55-66-87-106(111(119)114(99-78-94-112(8)9)98-75-62-53-30-25-18-11-2)88-67-56-48-45-42-39-40-43-46-54-65-82-103(80-22-15-6)83-73-74-86-105(85-64-28-21-14-5)102-121-110(118)93-72-61-52-50-58-69-90-107(115(100-79-97-113-95-76-77-96-113)108(116)91-70-59-31-26-19-12-3)89-68-57-49-51-60-71-92-109(117)120-101-104(81-23-16-7)84-63-27-20-13-4/h32-33,35-36,43,46,65,82,103-107H,10-31,34,37-42,44-45,47-64,66-81,83-102H2,1-9H3/b33-32-,36-35-,46-43-,82-65-
InChIKeyFJZXRKMFOVGQMC-NXAQRUHASA-N
MW1696.92 g/mol
LogP33.45
Rot. Bonds95

About 1-O-[(8Z,11Z,30Z,33Z)-7-butyl-21-[3-(dimethylamino)propyl-nonylcarbamoyl]-2-hexylnonatriaconta-8,11,30,33-tetraenyl] 19-O-(2-butyloctyl) 10-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate

1-O-[(8Z,11Z,30Z,33Z)-7-butyl-21-[3-(dimethylamino)propyl-nonylcarbamoyl]-2-hexylnonatriaconta-8,11,30,33-tetraenyl] 19-O-(2-butyloctyl) 10-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate (PubChem CID 134470445) has the molecular formula C111H210N4O6 and a molecular weight of 1696.92 g/mol. Its IUPAC name is 1-O-[(8Z,11Z,30Z,33Z)-7-butyl-21-[3-(dimethylamino)propyl-nonylcarbamoyl]-2-hexylnonatriaconta-8,11,30,33-tetraenyl] 19-O-(2-butyloctyl) 10-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate.

Molecular Properties

Compound Name1-O-[(8Z,11Z,30Z,33Z)-7-butyl-21-[3-(dimethylamino)propyl-nonylcarbamoyl]-2-hexylnonatriaconta-8,11,30,33-tetraenyl] 19-O-(2-butyloctyl) 10-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate
PubChem CID134470445
Molecular FormulaC111H210N4O6
Molecular Weight1696.92 g/mol
Exact Mass1695.63
IUPAC Name1-O-[(8Z,11Z,30Z,33Z)-7-butyl-21-[3-(dimethylamino)propyl-nonylcarbamoyl]-2-hexylnonatriaconta-8,11,30,33-tetraenyl] 19-O-(2-butyloctyl) 10-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\C(CCCC)CCCCC(CCCCCC)COC(=O)CCCCCCCCC(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)N(CCCN1CCCC1)C(=O)CCCCCCCC)C(=O)N(CCCCCCCCC)CCCN(C)C
InChIInChI=1S/C111H210N4O6/c1-10-17-24-29-32-33-34-35-36-37-38-41-44-47-55-66-87-106(111(119)114(99-78-94-112(8)9)98-75-62-53-30-25-18-11-2)88-67-56-48-45-42-39-40-43-46-54-65-82-103(80-22-15-6)83-73-74-86-105(85-64-28-21-14-5)102-121-110(118)93-72-61-52-50-58-69-90-107(115(100-79-97-113-95-76-77-96-113)108(116)91-70-59-31-26-19-12-3)89-68-57-49-51-60-71-92-109(117)120-101-104(81-23-16-7)84-63-27-20-13-4/h32-33,35-36,43,46,65,82,103-107H,10-31,34,37-42,44-45,47-64,66-81,83-102H2,1-9H3/b33-32-,36-35-,46-43-,82-65-
InChIKeyFJZXRKMFOVGQMC-NXAQRUHASA-N
XLogP33.45
TPSA99.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds95
Heavy Atoms121
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001696.92
LogP ≤ 533.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-O-[(8Z,11Z,30Z,33Z)-7-butyl-21-[3-(dimethylamino)propyl-nonylcarbamoyl]-2-hexylnonatriaconta-8,11,30,33-tetraenyl] 19-O-(2-butyloctyl) 10-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-[(8Z,11Z,30Z,33Z)-7-butyl-21-[3-(dimethylamino)propyl-nonylcarbamoyl]-2-hexylnonatriaconta-8,11,30,33-tetraenyl] 19-O-(2-butyloctyl) 10-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate?
The IUPAC name of 1-O-[(8Z,11Z,30Z,33Z)-7-butyl-21-[3-(dimethylamino)propyl-nonylcarbamoyl]-2-hexylnonatriaconta-8,11,30,33-tetraenyl] 19-O-(2-butyloctyl) 10-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate (CID 134470445) is 1-O-[(8Z,11Z,30Z,33Z)-7-butyl-21-[3-(dimethylamino)propyl-nonylcarbamoyl]-2-hexylnonatriaconta-8,11,30,33-tetraenyl] 19-O-(2-butyloctyl) 10-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate.
What is the SMILES notation for 1-O-[(8Z,11Z,30Z,33Z)-7-butyl-21-[3-(dimethylamino)propyl-nonylcarbamoyl]-2-hexylnonatriaconta-8,11,30,33-tetraenyl] 19-O-(2-butyloctyl) 10-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate?
The canonical SMILES for 1-O-[(8Z,11Z,30Z,33Z)-7-butyl-21-[3-(dimethylamino)propyl-nonylcarbamoyl]-2-hexylnonatriaconta-8,11,30,33-tetraenyl] 19-O-(2-butyloctyl) 10-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\C(CCCC)CCCCC(CCCCCC)COC(=O)CCCCCCCCC(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)N(CCCN1CCCC1)C(=O)CCCCCCCC)C(=O)N(CCCCCCCCC)CCCN(C)C.
What is the InChIKey of 1-O-[(8Z,11Z,30Z,33Z)-7-butyl-21-[3-(dimethylamino)propyl-nonylcarbamoyl]-2-hexylnonatriaconta-8,11,30,33-tetraenyl] 19-O-(2-butyloctyl) 10-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate?
The InChIKey is FJZXRKMFOVGQMC-NXAQRUHASA-N. The full InChI is InChI=1S/C111H210N4O6/c1-10-17-24-29-32-33-34-35-36-37-38-41-44-47-55-66-87-106(111(119)114(99-78-94-112(8)9)98-75-62-53-30-25-18-11-2)88-67-56-48-45-42-39-40-43-46-54-65-82-103(80-22-15-6)83-73-74-86-105(85-64-28-21-14-5)102-121-110(118)93-72-61-52-50-58-69-90-107(115(100-79-97-113-95-76-77-96-113)108(116)91-70-59-31-26-19-12-3)89-68-57-49-51-60-71-92-109(117)120-101-104(81-23-16-7)84-63-27-20-13-4/h32-33,35-36,43,46,65,82,103-107H,10-31,34,37-42,44-45,47-64,66-81,83-102H2,1-9H3/b33-32-,36-35-,46-43-,82-65-.
What are the key properties of 1-O-[(8Z,11Z,30Z,33Z)-7-butyl-21-[3-(dimethylamino)propyl-nonylcarbamoyl]-2-hexylnonatriaconta-8,11,30,33-tetraenyl] 19-O-(2-butyloctyl) 10-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate?
1-O-[(8Z,11Z,30Z,33Z)-7-butyl-21-[3-(dimethylamino)propyl-nonylcarbamoyl]-2-hexylnonatriaconta-8,11,30,33-tetraenyl] 19-O-(2-butyloctyl) 10-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate has a molecular weight of 1696.92 g/mol, XLogP of 33.45, 95 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(8Z,11Z,30Z,33Z)-7-butyl-21-[3-(dimethylamino)propyl-nonylcarbamoyl]-2-hexylnonatriaconta-8,11,30,33-tetraenyl] 19-O-(2-butyloctyl) 10-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate is sourced from PubChem (CID 134470445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).