[(2S,3R,4R,5R)-2,3,4,5,6-pentakis[[(Z)-octadec-9-enoyl]oxy]hexyl] (Z)-octadec-9-enoate

C114H206O12 — CID 75124258

IUPAC[(2S,3R,4R,5R)-2,3,4,5,6-pentakis[[(Z)-octadec-9-enoyl]oxy]hexyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C114H206O12/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-85-91-97-107(115)121-103-105(123-109(117)99-93-87-81-75-69-63-57-51-45-39-33-27-21-15-9-3)113(125-111(119)101-95-89-83-77-71-65-59-53-47-41-35-29-23-17-11-5)114(126-112(120)102-96-90-84-78-72-66-60-54-48-42-36-30-24-18-12-6)106(124-110(118)100-94-88-82-76-70-64-58-52-46-40-34-28-22-16-10-4)104-122-108(116)98-92-86-80-74-68-62-56-50-44-38-32-26-20-14-8-2/h49-60,105-106,113-114H,7-48,61-104H2,1-6H3/b55-49-,56-50-,57-51-,58-52-,59-53-,60-54-/t105-,106+,113-,114-/m1/s1
InChIKeyRKZXQQPEDGMHBJ-LIGJGSPWSA-N
MW1768.89 g/mol
LogP35.94
Rot. Bonds101

About [(2S,3R,4R,5R)-2,3,4,5,6-pentakis[[(Z)-octadec-9-enoyl]oxy]hexyl] (Z)-octadec-9-enoate

[(2S,3R,4R,5R)-2,3,4,5,6-pentakis[[(Z)-octadec-9-enoyl]oxy]hexyl] (Z)-octadec-9-enoate (PubChem CID 75124258) has the molecular formula C114H206O12 and a molecular weight of 1768.89 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-2,3,4,5,6-pentakis[[(Z)-octadec-9-enoyl]oxy]hexyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[(2S,3R,4R,5R)-2,3,4,5,6-pentakis[[(Z)-octadec-9-enoyl]oxy]hexyl] (Z)-octadec-9-enoate
PubChem CID75124258
Molecular FormulaC114H206O12
Molecular Weight1768.89 g/mol
Exact Mass1767.55
IUPAC Name[(2S,3R,4R,5R)-2,3,4,5,6-pentakis[[(Z)-octadec-9-enoyl]oxy]hexyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C114H206O12/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-85-91-97-107(115)121-103-105(123-109(117)99-93-87-81-75-69-63-57-51-45-39-33-27-21-15-9-3)113(125-111(119)101-95-89-83-77-71-65-59-53-47-41-35-29-23-17-11-5)114(126-112(120)102-96-90-84-78-72-66-60-54-48-42-36-30-24-18-12-6)106(124-110(118)100-94-88-82-76-70-64-58-52-46-40-34-28-22-16-10-4)104-122-108(116)98-92-86-80-74-68-62-56-50-44-38-32-26-20-14-8-2/h49-60,105-106,113-114H,7-48,61-104H2,1-6H3/b55-49-,56-50-,57-51-,58-52-,59-53-,60-54-/t105-,106+,113-,114-/m1/s1
InChIKeyRKZXQQPEDGMHBJ-LIGJGSPWSA-N
XLogP35.94
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds101
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001768.89
LogP ≤ 535.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2S,3R,4R,5R)-2,3,4,5,6-pentakis[[(Z)-octadec-9-enoyl]oxy]hexyl] (Z)-octadec-9-enoate with MolForge

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Launch Full Analysis

Related Compounds

[(2S,3R,4R,5R)-6-hydroxy-2,3,4,5-tetra(octadec-9-enoyloxy)hexyl] octadec-9-enoate
CID 91160656
[6-hydroxy-2,3,4,5-tetrakis[[(E)-octadec-9-enoyl]oxy]hexyl] (E)-octadec-9-enoate
CID 156628184
[(Z)-3-hydroxy-4-oxo-2-tetradecanoyloxyhenicos-12-enyl] tetradecanoate
CID 87321160
[(2S)-1-docosanoyloxy-3-[(Z)-tetracos-15-enoyl]oxypropan-2-yl] tetracosanoate
CID 131757339
(2-heptacosanoyloxy-3-pentadecanoyloxypropyl) (Z)-dotriacont-21-enoate
CID 165279320
[3-[(Z)-heptadec-9-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] nonacosanoate
CID 165187888
2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-henicos-9-enoate
CID 88963739
[2-[(Z)-henicos-9-enoyl]oxy-3-[(Z)-heptadec-7-enoyl]oxypropyl] (Z)-docos-11-enoate
CID 138138046
[2-henicosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-triacont-19-enoate
CID 165248970
[3-dodecanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] icosanoate
CID 138213841
[3-hexadecanoyloxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] heptatriacontanoate
CID 165322961
[3-[(Z)-nonadec-9-enoyl]oxy-2-tricosanoyloxypropyl] heptacosanoate
CID 165291346

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-2,3,4,5,6-pentakis[[(Z)-octadec-9-enoyl]oxy]hexyl] (Z)-octadec-9-enoate?
The IUPAC name of [(2S,3R,4R,5R)-2,3,4,5,6-pentakis[[(Z)-octadec-9-enoyl]oxy]hexyl] (Z)-octadec-9-enoate (CID 75124258) is [(2S,3R,4R,5R)-2,3,4,5,6-pentakis[[(Z)-octadec-9-enoyl]oxy]hexyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [(2S,3R,4R,5R)-2,3,4,5,6-pentakis[[(Z)-octadec-9-enoyl]oxy]hexyl] (Z)-octadec-9-enoate?
The canonical SMILES for [(2S,3R,4R,5R)-2,3,4,5,6-pentakis[[(Z)-octadec-9-enoyl]oxy]hexyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of [(2S,3R,4R,5R)-2,3,4,5,6-pentakis[[(Z)-octadec-9-enoyl]oxy]hexyl] (Z)-octadec-9-enoate?
The InChIKey is RKZXQQPEDGMHBJ-LIGJGSPWSA-N. The full InChI is InChI=1S/C114H206O12/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-85-91-97-107(115)121-103-105(123-109(117)99-93-87-81-75-69-63-57-51-45-39-33-27-21-15-9-3)113(125-111(119)101-95-89-83-77-71-65-59-53-47-41-35-29-23-17-11-5)114(126-112(120)102-96-90-84-78-72-66-60-54-48-42-36-30-24-18-12-6)106(124-110(118)100-94-88-82-76-70-64-58-52-46-40-34-28-22-16-10-4)104-122-108(116)98-92-86-80-74-68-62-56-50-44-38-32-26-20-14-8-2/h49-60,105-106,113-114H,7-48,61-104H2,1-6H3/b55-49-,56-50-,57-51-,58-52-,59-53-,60-54-/t105-,106+,113-,114-/m1/s1.
What are the key properties of [(2S,3R,4R,5R)-2,3,4,5,6-pentakis[[(Z)-octadec-9-enoyl]oxy]hexyl] (Z)-octadec-9-enoate?
[(2S,3R,4R,5R)-2,3,4,5,6-pentakis[[(Z)-octadec-9-enoyl]oxy]hexyl] (Z)-octadec-9-enoate has a molecular weight of 1768.89 g/mol, XLogP of 35.94, 101 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R)-2,3,4,5,6-pentakis[[(Z)-octadec-9-enoyl]oxy]hexyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 75124258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).