sodium;(5Z,8Z)-17-bromoheptadeca-5,8-diene;ethyl formate;bis((6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ol);[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] formate;hydroxide

C132H242BrNaO7 — CID 158970201

IUPACsodium;(5Z,8Z)-17-bromoheptadeca-5,8-diene;ethyl formate;bis((6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ol);[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] formate;hydroxide
SMILESCCCC/C=C\C/C=C\CCCCCCCCBr.CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OC=O.CCCCC/C=C\C/C=C\CCCCCCCCC(O)CCCCCCCC/C=C\C/C=C\CCCCC.CCCCC/C=C\C/C=C\CCCCCCCCC(O)CCCCCCCC/C=C\C/C=C\CCCCC.CCOC=O.[Na+].[OH-]
InChIInChI=1S/C38H68O2.2C37H68O.C17H31Br.C3H6O2.Na.H2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(40-37-39)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(38)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18;1-2-5-3-4;;/h11-14,17-20,37-38H,3-10,15-16,21-36H2,1-2H3;2*11-14,17-20,37-38H,3-10,15-16,21-36H2,1-2H3;5-6,8-9H,2-4,7,10-17H2,1H3;3H,2H2,1H3;;1H2/q;;;;;+1;/p-1/b3*13-11-,14-12-,19-17-,20-18-;6-5-,9-8-;;;
InChIKeyJNSFYVLXKORNEH-QEWWBQLVSA-M
MW2044.27 g/mol
LogP42.26
Rot. Bonds107

About sodium;(5Z,8Z)-17-bromoheptadeca-5,8-diene;ethyl formate;bis((6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ol);[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] formate;hydroxide

sodium;(5Z,8Z)-17-bromoheptadeca-5,8-diene;ethyl formate;bis((6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ol);[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] formate;hydroxide (PubChem CID 158970201) has the molecular formula C132H242BrNaO7 and a molecular weight of 2044.27 g/mol. Its IUPAC name is sodium;(5Z,8Z)-17-bromoheptadeca-5,8-diene;ethyl formate;bis((6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ol);[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] formate;hydroxide.

Molecular Properties

Compound Namesodium;(5Z,8Z)-17-bromoheptadeca-5,8-diene;ethyl formate;bis((6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ol);[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] formate;hydroxide
PubChem CID158970201
Molecular FormulaC132H242BrNaO7
Molecular Weight2044.27 g/mol
Exact Mass2041.77
IUPAC Namesodium;(5Z,8Z)-17-bromoheptadeca-5,8-diene;ethyl formate;bis((6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ol);[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] formate;hydroxide
SMILESCCCC/C=C\C/C=C\CCCCCCCCBr.CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OC=O.CCCCC/C=C\C/C=C\CCCCCCCCC(O)CCCCCCCC/C=C\C/C=C\CCCCC.CCCCC/C=C\C/C=C\CCCCCCCCC(O)CCCCCCCC/C=C\C/C=C\CCCCC.CCOC=O.[Na+].[OH-]
InChIInChI=1S/C38H68O2.2C37H68O.C17H31Br.C3H6O2.Na.H2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(40-37-39)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(38)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18;1-2-5-3-4;;/h11-14,17-20,37-38H,3-10,15-16,21-36H2,1-2H3;2*11-14,17-20,37-38H,3-10,15-16,21-36H2,1-2H3;5-6,8-9H,2-4,7,10-17H2,1H3;3H,2H2,1H3;;1H2/q;;;;;+1;/p-1/b3*13-11-,14-12-,19-17-,20-18-;6-5-,9-8-;;;
InChIKeyJNSFYVLXKORNEH-QEWWBQLVSA-M
XLogP42.26
TPSA123.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds107
Heavy Atoms141
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002044.27
LogP ≤ 542.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze sodium;(5Z,8Z)-17-bromoheptadeca-5,8-diene;ethyl formate;bis((6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ol);[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] formate;hydroxide with MolForge

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Related Compounds

tetratriaconta-3,6,25,28-tetraen-16-yl formate
CID 91592372
(6Z,9Z,27Z,30Z)-hexatriaconta-6,9,27,30-tetraen-18-ol;(6Z,9Z,27Z,30Z)-hexatriaconta-6,9,27,30-tetraen-18-one
CID 158497587
octadecan-8-yl formate
CID 171797323
(5Z,8Z)-17-bromoheptadeca-5,8-diene;ethane
CID 144695117
(6Z,9Z)-18-bromooctadeca-6,9-diene;ethane
CID 143991975
(6Z,9Z)-1-bromopentadeca-6,9-diene
CID 135359087
octacos-21-en-10-ol
CID 163011476
(E)-hentetracont-36-en-5-ol
CID 87492179
(5Z,8Z)-1-bromotetradeca-5,8-diene
CID 11482688
(Z)-4-hydroxyoctadec-9-enal
CID 173341795
(Z)-tetracos-6-en-10-ol
CID 168947717
11-hydroxyheptadecyl formate
CID 135177819

Frequently Asked Questions

What is the IUPAC name of sodium;(5Z,8Z)-17-bromoheptadeca-5,8-diene;ethyl formate;bis((6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ol);[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] formate;hydroxide?
The IUPAC name of sodium;(5Z,8Z)-17-bromoheptadeca-5,8-diene;ethyl formate;bis((6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ol);[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] formate;hydroxide (CID 158970201) is sodium;(5Z,8Z)-17-bromoheptadeca-5,8-diene;ethyl formate;bis((6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ol);[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] formate;hydroxide.
What is the SMILES notation for sodium;(5Z,8Z)-17-bromoheptadeca-5,8-diene;ethyl formate;bis((6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ol);[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] formate;hydroxide?
The canonical SMILES for sodium;(5Z,8Z)-17-bromoheptadeca-5,8-diene;ethyl formate;bis((6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ol);[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] formate;hydroxide is CCCC/C=C\C/C=C\CCCCCCCCBr.CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OC=O.CCCCC/C=C\C/C=C\CCCCCCCCC(O)CCCCCCCC/C=C\C/C=C\CCCCC.CCCCC/C=C\C/C=C\CCCCCCCCC(O)CCCCCCCC/C=C\C/C=C\CCCCC.CCOC=O.[Na+].[OH-].
What is the InChIKey of sodium;(5Z,8Z)-17-bromoheptadeca-5,8-diene;ethyl formate;bis((6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ol);[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] formate;hydroxide?
The InChIKey is JNSFYVLXKORNEH-QEWWBQLVSA-M. The full InChI is InChI=1S/C38H68O2.2C37H68O.C17H31Br.C3H6O2.Na.H2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(40-37-39)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(38)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18;1-2-5-3-4;;/h11-14,17-20,37-38H,3-10,15-16,21-36H2,1-2H3;2*11-14,17-20,37-38H,3-10,15-16,21-36H2,1-2H3;5-6,8-9H,2-4,7,10-17H2,1H3;3H,2H2,1H3;;1H2/q;;;;;+1;/p-1/b3*13-11-,14-12-,19-17-,20-18-;6-5-,9-8-;;;.
What are the key properties of sodium;(5Z,8Z)-17-bromoheptadeca-5,8-diene;ethyl formate;bis((6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ol);[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] formate;hydroxide?
sodium;(5Z,8Z)-17-bromoheptadeca-5,8-diene;ethyl formate;bis((6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ol);[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] formate;hydroxide has a molecular weight of 2044.27 g/mol, XLogP of 42.26, 107 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(5Z,8Z)-17-bromoheptadeca-5,8-diene;ethyl formate;bis((6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ol);[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] formate;hydroxide is sourced from PubChem (CID 158970201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).