methyl (2E,10E,12E,16Z,18E)-6-acetyloxy-17-ethyl-3,5,7,9,11,15-hexamethyl-19-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)-8-oxononadeca-2,10,12,16,18-pentaenoate

C36H52O7 — CID 6475212

IUPACmethyl (2E,10E,12E,16Z,18E)-6-acetyloxy-17-ethyl-3,5,7,9,11,15-hexamethyl-19-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)-8-oxononadeca-2,10,12,16,18-pentaenoate
SMILESCCC(=C/C(C)C/C=C/C(C)=C/C(C)C(=O)C(C)C(OC(C)=O)C(C)C/C(C)=C/C(=O)OC)/C=C/C1OC(=O)C=CC1C
InChIInChI=1S/C36H52O7/c1-11-31(16-17-32-26(5)15-18-33(38)43-32)21-24(3)14-12-13-23(2)19-27(6)35(40)29(8)36(42-30(9)37)28(7)20-25(4)22-34(39)41-10/h12-13,15-19,21-22,24,26-29,32,36H,11,14,20H2,1-10H3/b13-12+,17-16+,23-19+,25-22+,31-21-
InChIKeyPSKQGMWHPXUKEN-PYABXZEOSA-N
MW596.81 g/mol
LogP7.44
Rot. Bonds16

About methyl (2E,10E,12E,16Z,18E)-6-acetyloxy-17-ethyl-3,5,7,9,11,15-hexamethyl-19-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)-8-oxononadeca-2,10,12,16,18-pentaenoate

methyl (2E,10E,12E,16Z,18E)-6-acetyloxy-17-ethyl-3,5,7,9,11,15-hexamethyl-19-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)-8-oxononadeca-2,10,12,16,18-pentaenoate (PubChem CID 6475212) has the molecular formula C36H52O7 and a molecular weight of 596.81 g/mol. Its IUPAC name is methyl (2E,10E,12E,16Z,18E)-6-acetyloxy-17-ethyl-3,5,7,9,11,15-hexamethyl-19-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)-8-oxononadeca-2,10,12,16,18-pentaenoate.

Molecular Properties

Compound Namemethyl (2E,10E,12E,16Z,18E)-6-acetyloxy-17-ethyl-3,5,7,9,11,15-hexamethyl-19-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)-8-oxononadeca-2,10,12,16,18-pentaenoate
PubChem CID6475212
Molecular FormulaC36H52O7
Molecular Weight596.81 g/mol
Exact Mass596.37
IUPAC Namemethyl (2E,10E,12E,16Z,18E)-6-acetyloxy-17-ethyl-3,5,7,9,11,15-hexamethyl-19-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)-8-oxononadeca-2,10,12,16,18-pentaenoate
SMILESCCC(=C/C(C)C/C=C/C(C)=C/C(C)C(=O)C(C)C(OC(C)=O)C(C)C/C(C)=C/C(=O)OC)/C=C/C1OC(=O)C=CC1C
InChIInChI=1S/C36H52O7/c1-11-31(16-17-32-26(5)15-18-33(38)43-32)21-24(3)14-12-13-23(2)19-27(6)35(40)29(8)36(42-30(9)37)28(7)20-25(4)22-34(39)41-10/h12-13,15-19,21-22,24,26-29,32,36H,11,14,20H2,1-10H3/b13-12+,17-16+,23-19+,25-22+,31-21-
InChIKeyPSKQGMWHPXUKEN-PYABXZEOSA-N
XLogP7.44
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.81
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (2E,10E,12E,16Z,18E)-6-acetyloxy-17-ethyl-3,5,7,9,11,15-hexamethyl-19-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)-8-oxononadeca-2,10,12,16,18-pentaenoate with MolForge

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Related Compounds

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(2E,10E,12E,16E,18E)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-19-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)-8-oxononadeca-2,10,12,16,18-pentaenoic acid
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(2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-19-[(2S)-3,3-dimethyl-6-oxo-2H-pyran-2-yl]-17-ethyl-6-hydroxy-9-(hydroxymethyl)-3,5,7,11,15-pentamethyl-8-oxononadeca-2,10,12,16,18-pentaenoic acid
CID 11664184
(2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-17-ethyl-6-hydroxy-9-(hydroxymethyl)-3,5,7,11,15-pentamethyl-19-[(2R)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid
CID 44411750
(2S,3S)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-3-ethyl-14-hydroxy-5,9,11,13,15-pentamethyl-12-oxoheptadeca-1,3,7,9-tetraenyl]-3-methyl-2,3-dihydropyran-6-one
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'Leptostatin 3' 6-(3-Ethyl-14-hydroxy-5,11,13,15-pentamethyl-12-oxo-heptad eca-1,3,7,9-tetraenyl)-5-methyl-5,6-dihydro-pyran-2-one
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Frequently Asked Questions

What is the IUPAC name of methyl (2E,10E,12E,16Z,18E)-6-acetyloxy-17-ethyl-3,5,7,9,11,15-hexamethyl-19-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)-8-oxononadeca-2,10,12,16,18-pentaenoate?
The IUPAC name of methyl (2E,10E,12E,16Z,18E)-6-acetyloxy-17-ethyl-3,5,7,9,11,15-hexamethyl-19-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)-8-oxononadeca-2,10,12,16,18-pentaenoate (CID 6475212) is methyl (2E,10E,12E,16Z,18E)-6-acetyloxy-17-ethyl-3,5,7,9,11,15-hexamethyl-19-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)-8-oxononadeca-2,10,12,16,18-pentaenoate.
What is the SMILES notation for methyl (2E,10E,12E,16Z,18E)-6-acetyloxy-17-ethyl-3,5,7,9,11,15-hexamethyl-19-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)-8-oxononadeca-2,10,12,16,18-pentaenoate?
The canonical SMILES for methyl (2E,10E,12E,16Z,18E)-6-acetyloxy-17-ethyl-3,5,7,9,11,15-hexamethyl-19-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)-8-oxononadeca-2,10,12,16,18-pentaenoate is CCC(=C/C(C)C/C=C/C(C)=C/C(C)C(=O)C(C)C(OC(C)=O)C(C)C/C(C)=C/C(=O)OC)/C=C/C1OC(=O)C=CC1C.
What is the InChIKey of methyl (2E,10E,12E,16Z,18E)-6-acetyloxy-17-ethyl-3,5,7,9,11,15-hexamethyl-19-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)-8-oxononadeca-2,10,12,16,18-pentaenoate?
The InChIKey is PSKQGMWHPXUKEN-PYABXZEOSA-N. The full InChI is InChI=1S/C36H52O7/c1-11-31(16-17-32-26(5)15-18-33(38)43-32)21-24(3)14-12-13-23(2)19-27(6)35(40)29(8)36(42-30(9)37)28(7)20-25(4)22-34(39)41-10/h12-13,15-19,21-22,24,26-29,32,36H,11,14,20H2,1-10H3/b13-12+,17-16+,23-19+,25-22+,31-21-.
What are the key properties of methyl (2E,10E,12E,16Z,18E)-6-acetyloxy-17-ethyl-3,5,7,9,11,15-hexamethyl-19-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)-8-oxononadeca-2,10,12,16,18-pentaenoate?
methyl (2E,10E,12E,16Z,18E)-6-acetyloxy-17-ethyl-3,5,7,9,11,15-hexamethyl-19-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)-8-oxononadeca-2,10,12,16,18-pentaenoate has a molecular weight of 596.81 g/mol, XLogP of 7.44, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,10E,12E,16Z,18E)-6-acetyloxy-17-ethyl-3,5,7,9,11,15-hexamethyl-19-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)-8-oxononadeca-2,10,12,16,18-pentaenoate is sourced from PubChem (CID 6475212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).