(13Z,16Z)-1-[(2S,4S)-1-acetyl-4-(dimethylamino)pyrrolidin-2-yl]-4-[(9Z,12Z)-octadeca-9,12-dienyl]docosa-13,16-dien-1-one

C48H86N2O2 — CID 162196850

IUPAC(13Z,16Z)-1-[(2S,4S)-1-acetyl-4-(dimethylamino)pyrrolidin-2-yl]-4-[(9Z,12Z)-octadeca-9,12-dienyl]docosa-13,16-dien-1-one
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)CCC(=O)[C@@H]1C[C@H](N(C)C)CN1C(C)=O
InChIInChI=1S/C48H86N2O2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-45(40-41-48(52)47-42-46(49(4)5)43-50(47)44(3)51)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,45-47H,6-13,18-19,24-43H2,1-5H3/b16-14-,17-15-,22-20-,23-21-/t46-,47-/m0/s1
InChIKeyGORAPLMDUTWDHY-PHRPBTEJSA-N
MW723.23 g/mol
LogP13.91
Rot. Bonds35

About (13Z,16Z)-1-[(2S,4S)-1-acetyl-4-(dimethylamino)pyrrolidin-2-yl]-4-[(9Z,12Z)-octadeca-9,12-dienyl]docosa-13,16-dien-1-one

(13Z,16Z)-1-[(2S,4S)-1-acetyl-4-(dimethylamino)pyrrolidin-2-yl]-4-[(9Z,12Z)-octadeca-9,12-dienyl]docosa-13,16-dien-1-one (PubChem CID 162196850) has the molecular formula C48H86N2O2 and a molecular weight of 723.23 g/mol. Its IUPAC name is (13Z,16Z)-1-[(2S,4S)-1-acetyl-4-(dimethylamino)pyrrolidin-2-yl]-4-[(9Z,12Z)-octadeca-9,12-dienyl]docosa-13,16-dien-1-one.

Molecular Properties

Compound Name(13Z,16Z)-1-[(2S,4S)-1-acetyl-4-(dimethylamino)pyrrolidin-2-yl]-4-[(9Z,12Z)-octadeca-9,12-dienyl]docosa-13,16-dien-1-one
PubChem CID162196850
Molecular FormulaC48H86N2O2
Molecular Weight723.23 g/mol
Exact Mass722.67
IUPAC Name(13Z,16Z)-1-[(2S,4S)-1-acetyl-4-(dimethylamino)pyrrolidin-2-yl]-4-[(9Z,12Z)-octadeca-9,12-dienyl]docosa-13,16-dien-1-one
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)CCC(=O)[C@@H]1C[C@H](N(C)C)CN1C(C)=O
InChIInChI=1S/C48H86N2O2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-45(40-41-48(52)47-42-46(49(4)5)43-50(47)44(3)51)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,45-47H,6-13,18-19,24-43H2,1-5H3/b16-14-,17-15-,22-20-,23-21-/t46-,47-/m0/s1
InChIKeyGORAPLMDUTWDHY-PHRPBTEJSA-N
XLogP13.91
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.23
LogP ≤ 513.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (13Z,16Z)-1-[(2S,4S)-1-acetyl-4-(dimethylamino)pyrrolidin-2-yl]-4-[(9Z,12Z)-octadeca-9,12-dienyl]docosa-13,16-dien-1-one 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 (13Z,16Z)-1-[(2S,4S)-1-acetyl-4-(dimethylamino)pyrrolidin-2-yl]-4-[(9Z,12Z)-octadeca-9,12-dienyl]docosa-13,16-dien-1-one?
The IUPAC name of (13Z,16Z)-1-[(2S,4S)-1-acetyl-4-(dimethylamino)pyrrolidin-2-yl]-4-[(9Z,12Z)-octadeca-9,12-dienyl]docosa-13,16-dien-1-one (CID 162196850) is (13Z,16Z)-1-[(2S,4S)-1-acetyl-4-(dimethylamino)pyrrolidin-2-yl]-4-[(9Z,12Z)-octadeca-9,12-dienyl]docosa-13,16-dien-1-one.
What is the SMILES notation for (13Z,16Z)-1-[(2S,4S)-1-acetyl-4-(dimethylamino)pyrrolidin-2-yl]-4-[(9Z,12Z)-octadeca-9,12-dienyl]docosa-13,16-dien-1-one?
The canonical SMILES for (13Z,16Z)-1-[(2S,4S)-1-acetyl-4-(dimethylamino)pyrrolidin-2-yl]-4-[(9Z,12Z)-octadeca-9,12-dienyl]docosa-13,16-dien-1-one is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)CCC(=O)[C@@H]1C[C@H](N(C)C)CN1C(C)=O.
What is the InChIKey of (13Z,16Z)-1-[(2S,4S)-1-acetyl-4-(dimethylamino)pyrrolidin-2-yl]-4-[(9Z,12Z)-octadeca-9,12-dienyl]docosa-13,16-dien-1-one?
The InChIKey is GORAPLMDUTWDHY-PHRPBTEJSA-N. The full InChI is InChI=1S/C48H86N2O2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-45(40-41-48(52)47-42-46(49(4)5)43-50(47)44(3)51)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,45-47H,6-13,18-19,24-43H2,1-5H3/b16-14-,17-15-,22-20-,23-21-/t46-,47-/m0/s1.
What are the key properties of (13Z,16Z)-1-[(2S,4S)-1-acetyl-4-(dimethylamino)pyrrolidin-2-yl]-4-[(9Z,12Z)-octadeca-9,12-dienyl]docosa-13,16-dien-1-one?
(13Z,16Z)-1-[(2S,4S)-1-acetyl-4-(dimethylamino)pyrrolidin-2-yl]-4-[(9Z,12Z)-octadeca-9,12-dienyl]docosa-13,16-dien-1-one has a molecular weight of 723.23 g/mol, XLogP of 13.91, 35 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (13Z,16Z)-1-[(2S,4S)-1-acetyl-4-(dimethylamino)pyrrolidin-2-yl]-4-[(9Z,12Z)-octadeca-9,12-dienyl]docosa-13,16-dien-1-one is sourced from PubChem (CID 162196850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).