(Z)-18-[2-[[(2S)-2-amino-3-hydroxypropanoyl]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethoxy]-18-oxooctadec-9-enoic acid;dihydrochloride

C43H80Cl2N2O8 — CID 87147374

IUPAC(Z)-18-[2-[[(2S)-2-amino-3-hydroxypropanoyl]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethoxy]-18-oxooctadec-9-enoic acid;dihydrochloride
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCC/C=C\CCCCCCCC(=O)O)C(=O)[C@@H](N)CO.Cl.Cl
InChIInChI=1S/C43H78N2O8.2ClH/c1-2-3-4-5-6-7-8-9-10-14-17-20-23-26-29-32-41(49)52-36-34-45(43(51)39(44)38-46)35-37-53-42(50)33-30-27-24-21-18-15-12-11-13-16-19-22-25-28-31-40(47)48;;/h9-12,39,46H,2-8,13-38,44H2,1H3,(H,47,48);2*1H/b10-9-,12-11-;;/t39-;;/m0../s1
InChIKeyPCFBWJJEWMMGNY-LCKFPOOZSA-N
MW824.02 g/mol
LogP10.20
Rot. Bonds39

About (Z)-18-[2-[[(2S)-2-amino-3-hydroxypropanoyl]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethoxy]-18-oxooctadec-9-enoic acid;dihydrochloride

(Z)-18-[2-[[(2S)-2-amino-3-hydroxypropanoyl]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethoxy]-18-oxooctadec-9-enoic acid;dihydrochloride (PubChem CID 87147374) has the molecular formula C43H80Cl2N2O8 and a molecular weight of 824.02 g/mol. Its IUPAC name is (Z)-18-[2-[[(2S)-2-amino-3-hydroxypropanoyl]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethoxy]-18-oxooctadec-9-enoic acid;dihydrochloride.

Molecular Properties

Compound Name(Z)-18-[2-[[(2S)-2-amino-3-hydroxypropanoyl]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethoxy]-18-oxooctadec-9-enoic acid;dihydrochloride
PubChem CID87147374
Molecular FormulaC43H80Cl2N2O8
Molecular Weight824.02 g/mol
Exact Mass822.53
IUPAC Name(Z)-18-[2-[[(2S)-2-amino-3-hydroxypropanoyl]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethoxy]-18-oxooctadec-9-enoic acid;dihydrochloride
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCC/C=C\CCCCCCCC(=O)O)C(=O)[C@@H](N)CO.Cl.Cl
InChIInChI=1S/C43H78N2O8.2ClH/c1-2-3-4-5-6-7-8-9-10-14-17-20-23-26-29-32-41(49)52-36-34-45(43(51)39(44)38-46)35-37-53-42(50)33-30-27-24-21-18-15-12-11-13-16-19-22-25-28-31-40(47)48;;/h9-12,39,46H,2-8,13-38,44H2,1H3,(H,47,48);2*1H/b10-9-,12-11-;;/t39-;;/m0../s1
InChIKeyPCFBWJJEWMMGNY-LCKFPOOZSA-N
XLogP10.20
TPSA156.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds39
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.02
LogP ≤ 510.20
H-Bond Donors ≤ 53
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 (Z)-18-[2-[[(2S)-2-amino-3-hydroxypropanoyl]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethoxy]-18-oxooctadec-9-enoic acid;dihydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

17-docos-13-enoyloxyheptadecanoic acid
CID 166098020
27-tetracos-15-enoyloxyheptacosanoic acid
CID 166098088
27-octadec-9-enoyloxyheptacosanoic acid
CID 54307945
12-icos-13-enoyloxydodecanoic acid
CID 166098152
10-octadec-9-enoxy-10-oxodecanoic acid
CID 162351314
33-icos-13-enoyloxytritriacontanoic acid
CID 166098133
15-[(Z)-nonadec-10-enoyl]oxypentadecanoic acid
CID 171117672
dioctyl dodecanedioate;bis((Z)-octadec-9-enoic acid)
CID 157244345
30-icos-13-enoyloxytriacontanoic acid
CID 166098023
(Z)-octadec-9-enoic acid;[(Z)-octadec-9-enyl] octadecanoate
CID 88508616
38-icos-13-enoyloxyoctatriacontanoic acid
CID 166097610
28-icos-13-enoyloxyoctacosanoic acid
CID 166098257

Frequently Asked Questions

What is the IUPAC name of (Z)-18-[2-[[(2S)-2-amino-3-hydroxypropanoyl]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethoxy]-18-oxooctadec-9-enoic acid;dihydrochloride?
The IUPAC name of (Z)-18-[2-[[(2S)-2-amino-3-hydroxypropanoyl]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethoxy]-18-oxooctadec-9-enoic acid;dihydrochloride (CID 87147374) is (Z)-18-[2-[[(2S)-2-amino-3-hydroxypropanoyl]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethoxy]-18-oxooctadec-9-enoic acid;dihydrochloride.
What is the SMILES notation for (Z)-18-[2-[[(2S)-2-amino-3-hydroxypropanoyl]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethoxy]-18-oxooctadec-9-enoic acid;dihydrochloride?
The canonical SMILES for (Z)-18-[2-[[(2S)-2-amino-3-hydroxypropanoyl]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethoxy]-18-oxooctadec-9-enoic acid;dihydrochloride is CCCCCCCC/C=C\CCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCC/C=C\CCCCCCCC(=O)O)C(=O)[C@@H](N)CO.Cl.Cl.
What is the InChIKey of (Z)-18-[2-[[(2S)-2-amino-3-hydroxypropanoyl]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethoxy]-18-oxooctadec-9-enoic acid;dihydrochloride?
The InChIKey is PCFBWJJEWMMGNY-LCKFPOOZSA-N. The full InChI is InChI=1S/C43H78N2O8.2ClH/c1-2-3-4-5-6-7-8-9-10-14-17-20-23-26-29-32-41(49)52-36-34-45(43(51)39(44)38-46)35-37-53-42(50)33-30-27-24-21-18-15-12-11-13-16-19-22-25-28-31-40(47)48;;/h9-12,39,46H,2-8,13-38,44H2,1H3,(H,47,48);2*1H/b10-9-,12-11-;;/t39-;;/m0../s1.
What are the key properties of (Z)-18-[2-[[(2S)-2-amino-3-hydroxypropanoyl]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethoxy]-18-oxooctadec-9-enoic acid;dihydrochloride?
(Z)-18-[2-[[(2S)-2-amino-3-hydroxypropanoyl]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethoxy]-18-oxooctadec-9-enoic acid;dihydrochloride has a molecular weight of 824.02 g/mol, XLogP of 10.20, 39 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-18-[2-[[(2S)-2-amino-3-hydroxypropanoyl]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethoxy]-18-oxooctadec-9-enoic acid;dihydrochloride is sourced from PubChem (CID 87147374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).