[(2S,3S,5S)-2-[(2R,3R,5R)-4,5-dihydroxy-3-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (Z)-octadec-9-enoate

C47H84O11 — CID 126732615

IUPAC[(2S,3S,5S)-2-[(2R,3R,5R)-4,5-dihydroxy-3-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H]1C(O)C(O)CO[C@@H]1O[C@]1(CO)O[C@H](CO)C[C@@H]1OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C47H84O11/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(51)55-41-35-39(36-48)57-47(41,38-49)58-46-45(44(53)40(50)37-54-46)56-43(52)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-41,44-46,48-50,53H,3-16,21-38H2,1-2H3/b19-17-,20-18-/t39-,40?,41-,44?,45+,46+,47-/m0/s1
InChIKeyNFIIKSYFLQZHTG-LUDLHRPBSA-N
MW825.18 g/mol
LogP9.45
Rot. Bonds36

About [(2S,3S,5S)-2-[(2R,3R,5R)-4,5-dihydroxy-3-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (Z)-octadec-9-enoate

[(2S,3S,5S)-2-[(2R,3R,5R)-4,5-dihydroxy-3-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (Z)-octadec-9-enoate (PubChem CID 126732615) has the molecular formula C47H84O11 and a molecular weight of 825.18 g/mol. Its IUPAC name is [(2S,3S,5S)-2-[(2R,3R,5R)-4,5-dihydroxy-3-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[(2S,3S,5S)-2-[(2R,3R,5R)-4,5-dihydroxy-3-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (Z)-octadec-9-enoate
PubChem CID126732615
Molecular FormulaC47H84O11
Molecular Weight825.18 g/mol
Exact Mass824.60
IUPAC Name[(2S,3S,5S)-2-[(2R,3R,5R)-4,5-dihydroxy-3-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H]1C(O)C(O)CO[C@@H]1O[C@]1(CO)O[C@H](CO)C[C@@H]1OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C47H84O11/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(51)55-41-35-39(36-48)57-47(41,38-49)58-46-45(44(53)40(50)37-54-46)56-43(52)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-41,44-46,48-50,53H,3-16,21-38H2,1-2H3/b19-17-,20-18-/t39-,40?,41-,44?,45+,46+,47-/m0/s1
InChIKeyNFIIKSYFLQZHTG-LUDLHRPBSA-N
XLogP9.45
TPSA161.21 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds36
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.18
LogP ≤ 59.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2S,3S,5S)-2-[(2R,3R,5R)-4,5-dihydroxy-3-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (Z)-octadec-9-enoate 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

[(3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 141182457
[(2S,3R,4S)-4-hydroxy-2-[(3S)-3-(hydroxymethyl)dioxetan-3-yl]oxolan-3-yl] (Z)-octadec-9-enoate
CID 87675038
octadec-9-enoic acid;oxiran-2-ylmethanol
CID 173054254
[(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] tetradecanoate
CID 15019954
[(1R,2S,3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl] icosanoate
CID 163106521
[(2R,3R,4S)-4-hydroxy-2-[(1R)-2-hydroxy-1-octadec-9-enoyloxyethyl]oxolan-3-yl] octadecanoate
CID 57060578
[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] (Z)-octadec-9-enoate
CID 89464079
[(2R,3S,5S)-2-(hydroxymethyl)-4,5-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-3-yl] (Z)-octadec-9-enoate
CID 165379544
alumane;[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] (Z)-octadec-9-enoate
CID 173373263
[(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4,5-di(octadecanoyloxy)oxan-3-yl] octadecanoate
CID 91884747
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate
CID 74000395
[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (Z)-octadec-9-enoate
CID 25262459

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5S)-2-[(2R,3R,5R)-4,5-dihydroxy-3-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (Z)-octadec-9-enoate?
The IUPAC name of [(2S,3S,5S)-2-[(2R,3R,5R)-4,5-dihydroxy-3-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (Z)-octadec-9-enoate (CID 126732615) is [(2S,3S,5S)-2-[(2R,3R,5R)-4,5-dihydroxy-3-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (Z)-octadec-9-enoate.
What is the SMILES notation for [(2S,3S,5S)-2-[(2R,3R,5R)-4,5-dihydroxy-3-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (Z)-octadec-9-enoate?
The canonical SMILES for [(2S,3S,5S)-2-[(2R,3R,5R)-4,5-dihydroxy-3-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H]1C(O)C(O)CO[C@@H]1O[C@]1(CO)O[C@H](CO)C[C@@H]1OC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of [(2S,3S,5S)-2-[(2R,3R,5R)-4,5-dihydroxy-3-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (Z)-octadec-9-enoate?
The InChIKey is NFIIKSYFLQZHTG-LUDLHRPBSA-N. The full InChI is InChI=1S/C47H84O11/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(51)55-41-35-39(36-48)57-47(41,38-49)58-46-45(44(53)40(50)37-54-46)56-43(52)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-41,44-46,48-50,53H,3-16,21-38H2,1-2H3/b19-17-,20-18-/t39-,40?,41-,44?,45+,46+,47-/m0/s1.
What are the key properties of [(2S,3S,5S)-2-[(2R,3R,5R)-4,5-dihydroxy-3-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (Z)-octadec-9-enoate?
[(2S,3S,5S)-2-[(2R,3R,5R)-4,5-dihydroxy-3-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (Z)-octadec-9-enoate has a molecular weight of 825.18 g/mol, XLogP of 9.45, 36 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5S)-2-[(2R,3R,5R)-4,5-dihydroxy-3-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (Z)-octadec-9-enoate is sourced from PubChem (CID 126732615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).