methyl (4Z,7S,8E,10E,12Z)-7-hydroxy-13-[methyl-[(2Z,5Z)-octa-2,5-dienyl]amino]trideca-4,8,10,12-tetraenoate

C23H35NO3 — CID 126755917

IUPACmethyl (4Z,7S,8E,10E,12Z)-7-hydroxy-13-[methyl-[(2Z,5Z)-octa-2,5-dienyl]amino]trideca-4,8,10,12-tetraenoate
SMILESCC/C=C\C/C=C\CN(C)/C=C\C=C\C=C\[C@@H](O)C/C=C\CCC(=O)OC
InChIInChI=1S/C23H35NO3/c1-4-5-6-7-9-15-20-24(2)21-16-10-8-12-17-22(25)18-13-11-14-19-23(26)27-3/h5-6,8-13,15-17,21-22,25H,4,7,14,18-20H2,1-3H3/b6-5-,10-8+,13-11-,15-9-,17-12+,21-16-/t22-/m1/s1
InChIKeyLAPNDZNOCRGYSL-GVCSXRLFSA-N
MW373.54 g/mol
LogP4.72
Rot. Bonds14

About methyl (4Z,7S,8E,10E,12Z)-7-hydroxy-13-[methyl-[(2Z,5Z)-octa-2,5-dienyl]amino]trideca-4,8,10,12-tetraenoate

methyl (4Z,7S,8E,10E,12Z)-7-hydroxy-13-[methyl-[(2Z,5Z)-octa-2,5-dienyl]amino]trideca-4,8,10,12-tetraenoate (PubChem CID 126755917) has the molecular formula C23H35NO3 and a molecular weight of 373.54 g/mol. Its IUPAC name is methyl (4Z,7S,8E,10E,12Z)-7-hydroxy-13-[methyl-[(2Z,5Z)-octa-2,5-dienyl]amino]trideca-4,8,10,12-tetraenoate.

Molecular Properties

Compound Namemethyl (4Z,7S,8E,10E,12Z)-7-hydroxy-13-[methyl-[(2Z,5Z)-octa-2,5-dienyl]amino]trideca-4,8,10,12-tetraenoate
PubChem CID126755917
Molecular FormulaC23H35NO3
Molecular Weight373.54 g/mol
Exact Mass373.26
IUPAC Namemethyl (4Z,7S,8E,10E,12Z)-7-hydroxy-13-[methyl-[(2Z,5Z)-octa-2,5-dienyl]amino]trideca-4,8,10,12-tetraenoate
SMILESCC/C=C\C/C=C\CN(C)/C=C\C=C\C=C\[C@@H](O)C/C=C\CCC(=O)OC
InChIInChI=1S/C23H35NO3/c1-4-5-6-7-9-15-20-24(2)21-16-10-8-12-17-22(25)18-13-11-14-19-23(26)27-3/h5-6,8-13,15-17,21-22,25H,4,7,14,18-20H2,1-3H3/b6-5-,10-8+,13-11-,15-9-,17-12+,21-16-/t22-/m1/s1
InChIKeyLAPNDZNOCRGYSL-GVCSXRLFSA-N
XLogP4.72
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (4Z,7S,8E,10E,12Z)-7-hydroxy-13-[methyl-[(2Z,5Z)-octa-2,5-dienyl]amino]trideca-4,8,10,12-tetraenoate with MolForge

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Related Compounds

methyl (4Z,7Z,10R,11E,13Z,16Z,19Z)-10-hydroxydocosa-4,7,11,13,16,19-hexaenoate
CID 100975957
methyl (4Z,7Z,10S,11E,13Z,16Z,19Z)-10-hydroxydocosa-4,7,11,13,16,19-hexaenoate
CID 100975958
methyl (4E,6Z,9Z,12Z,14E,16S,18Z)-16-hydroxyhenicosa-4,6,9,12,14,18-hexaenoate
CID 89234678
methyl (4Z,9E,11E,13Z,15E,19Z)-8,17-dihydroxydocosa-4,9,11,13,15,19-hexaenoate
CID 155000456
methyl (4Z,7Z,10R,11E,13E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,19-pentaen-15-ynoate
CID 57387941
methyl (16Z,19Z,22Z,25Z,27E,29S,31Z)-29-hydroxytetratriaconta-16,19,22,25,27,31-hexaenoate
CID 153310868
methyl (14Z,17Z,20Z,23Z,25E,27S,29Z)-27-hydroxydotriaconta-14,17,20,23,25,29-hexaenoate
CID 153310865
(7R,14S)-7,14-dihydroxydocosa-4,8,10,12,16,19-hexaenoic acid
CID 123964857
(10R,17R)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoic acid
CID 123907385
(4Z,7S,10Z,12E,14S,16Z,19Z)-7,14-dihydroxydocosa-4,8,10,12,16,19-hexaenoic acid
CID 173048794
methyl (4E,7E)-deca-4,7-dienoate
CID 102118317
(4Z,7S,8E,10Z,12Z,15Z,18Z)-7-hydroxyhenicosa-4,8,10,12,15,18-hexaenoic acid
CID 89037704

Frequently Asked Questions

What is the IUPAC name of methyl (4Z,7S,8E,10E,12Z)-7-hydroxy-13-[methyl-[(2Z,5Z)-octa-2,5-dienyl]amino]trideca-4,8,10,12-tetraenoate?
The IUPAC name of methyl (4Z,7S,8E,10E,12Z)-7-hydroxy-13-[methyl-[(2Z,5Z)-octa-2,5-dienyl]amino]trideca-4,8,10,12-tetraenoate (CID 126755917) is methyl (4Z,7S,8E,10E,12Z)-7-hydroxy-13-[methyl-[(2Z,5Z)-octa-2,5-dienyl]amino]trideca-4,8,10,12-tetraenoate.
What is the SMILES notation for methyl (4Z,7S,8E,10E,12Z)-7-hydroxy-13-[methyl-[(2Z,5Z)-octa-2,5-dienyl]amino]trideca-4,8,10,12-tetraenoate?
The canonical SMILES for methyl (4Z,7S,8E,10E,12Z)-7-hydroxy-13-[methyl-[(2Z,5Z)-octa-2,5-dienyl]amino]trideca-4,8,10,12-tetraenoate is CC/C=C\C/C=C\CN(C)/C=C\C=C\C=C\[C@@H](O)C/C=C\CCC(=O)OC.
What is the InChIKey of methyl (4Z,7S,8E,10E,12Z)-7-hydroxy-13-[methyl-[(2Z,5Z)-octa-2,5-dienyl]amino]trideca-4,8,10,12-tetraenoate?
The InChIKey is LAPNDZNOCRGYSL-GVCSXRLFSA-N. The full InChI is InChI=1S/C23H35NO3/c1-4-5-6-7-9-15-20-24(2)21-16-10-8-12-17-22(25)18-13-11-14-19-23(26)27-3/h5-6,8-13,15-17,21-22,25H,4,7,14,18-20H2,1-3H3/b6-5-,10-8+,13-11-,15-9-,17-12+,21-16-/t22-/m1/s1.
What are the key properties of methyl (4Z,7S,8E,10E,12Z)-7-hydroxy-13-[methyl-[(2Z,5Z)-octa-2,5-dienyl]amino]trideca-4,8,10,12-tetraenoate?
methyl (4Z,7S,8E,10E,12Z)-7-hydroxy-13-[methyl-[(2Z,5Z)-octa-2,5-dienyl]amino]trideca-4,8,10,12-tetraenoate has a molecular weight of 373.54 g/mol, XLogP of 4.72, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z,7S,8E,10E,12Z)-7-hydroxy-13-[methyl-[(2Z,5Z)-octa-2,5-dienyl]amino]trideca-4,8,10,12-tetraenoate is sourced from PubChem (CID 126755917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).