acetic acid;[4-acetyloxy-6-[3-[[4-[3-[(2E)-2-ethenylpenta-2,4-dienoxy]propoxy]phenyl]methyl]-4-methylindol-1-yl]oxan-2-yl]methyl acetate;ethane

C42H57NO11 — CID 144840184

IUPACacetic acid;[4-acetyloxy-6-[3-[[4-[3-[(2E)-2-ethenylpenta-2,4-dienoxy]propoxy]phenyl]methyl]-4-methylindol-1-yl]oxan-2-yl]methyl acetate;ethane
SMILESC=C/C=C(\C=C)COCCCOc1ccc(Cc2cn(C3CC(OC(C)=O)CC(COC(C)=O)O3)c3cccc(C)c23)cc1.CC.CC(=O)O.CC(=O)O
InChIInChI=1S/C36H43NO7.2C2H4O2.C2H6/c1-6-10-28(7-2)23-40-17-9-18-41-31-15-13-29(14-16-31)19-30-22-37(34-12-8-11-25(3)36(30)34)35-21-32(43-27(5)39)20-33(44-35)24-42-26(4)38;2*1-2(3)4;1-2/h6-8,10-16,22,32-33,35H,1-2,9,17-21,23-24H2,3-5H3;2*1H3,(H,3,4);1-2H3/b28-10+;;;
InChIKeyFFDSDKANRFEOEB-CPZYPWDHSA-N
MW751.91 g/mol
LogP8.00
Rot. Bonds15

About acetic acid;[4-acetyloxy-6-[3-[[4-[3-[(2E)-2-ethenylpenta-2,4-dienoxy]propoxy]phenyl]methyl]-4-methylindol-1-yl]oxan-2-yl]methyl acetate;ethane

acetic acid;[4-acetyloxy-6-[3-[[4-[3-[(2E)-2-ethenylpenta-2,4-dienoxy]propoxy]phenyl]methyl]-4-methylindol-1-yl]oxan-2-yl]methyl acetate;ethane (PubChem CID 144840184) has the molecular formula C42H57NO11 and a molecular weight of 751.91 g/mol. Its IUPAC name is acetic acid;[4-acetyloxy-6-[3-[[4-[3-[(2E)-2-ethenylpenta-2,4-dienoxy]propoxy]phenyl]methyl]-4-methylindol-1-yl]oxan-2-yl]methyl acetate;ethane.

Molecular Properties

Compound Nameacetic acid;[4-acetyloxy-6-[3-[[4-[3-[(2E)-2-ethenylpenta-2,4-dienoxy]propoxy]phenyl]methyl]-4-methylindol-1-yl]oxan-2-yl]methyl acetate;ethane
PubChem CID144840184
Molecular FormulaC42H57NO11
Molecular Weight751.91 g/mol
Exact Mass751.39
IUPAC Nameacetic acid;[4-acetyloxy-6-[3-[[4-[3-[(2E)-2-ethenylpenta-2,4-dienoxy]propoxy]phenyl]methyl]-4-methylindol-1-yl]oxan-2-yl]methyl acetate;ethane
SMILESC=C/C=C(\C=C)COCCCOc1ccc(Cc2cn(C3CC(OC(C)=O)CC(COC(C)=O)O3)c3cccc(C)c23)cc1.CC.CC(=O)O.CC(=O)O
InChIInChI=1S/C36H43NO7.2C2H4O2.C2H6/c1-6-10-28(7-2)23-40-17-9-18-41-31-15-13-29(14-16-31)19-30-22-37(34-12-8-11-25(3)36(30)34)35-21-32(43-27(5)39)20-33(44-35)24-42-26(4)38;2*1-2(3)4;1-2/h6-8,10-16,22,32-33,35H,1-2,9,17-21,23-24H2,3-5H3;2*1H3,(H,3,4);1-2H3/b28-10+;;;
InChIKeyFFDSDKANRFEOEB-CPZYPWDHSA-N
XLogP8.00
TPSA159.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.91
LogP ≤ 58.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

acetaldehyde;acetic acid;[4-acetyloxy-6-[4-methyl-3-[[4-[3-[9-[2-(2-methylpropylcarbamoylamino)acetyl]-2,9-diazaspiro[5.5]undecan-2-yl]propoxy]phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate;ethane;methanol
CID 144840190
[4-acetyloxy-6-(4-methylindol-1-yl)oxan-2-yl]methyl acetate
CID 130331600
[(2R,3R,4R)-3,4,5-triacetyloxy-2-[3-[[4-(3-hydroxypropoxy)phenyl]methyl]-4-methylindol-1-yl]-3,4-dihydro-2H-pyran-6-yl]methyl acetate
CID 163853710
acetic acid;[(2S,4R,6R)-4-acetyloxy-6-[3-[(4-hydroxyphenyl)methyl]-4-methylphenyl]oxan-2-yl]methyl acetate
CID 143282390
1-[4-[[5-[4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]-2-chlorophenyl]methyl]phenoxy]cyclopentane-1-carboxylic acid
CID 143419842
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate
CID 67199097
acetic acid;[(2S,4R,6R)-4-acetyloxy-6-[4-cyano-2-cyclobutyloxy-5-[(4-cyclopropylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 143739469
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-[hydroxy-[4-(3-phenylmethoxypropoxy)phenyl]methyl]-4-methylindol-1-yl]oxane-3,4,5-triol;4-methyl-2,3-dihydro-1H-indole;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-hydroxybenzoyl)-4-methylindol-1-yl]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methyl-2,3-dihydroindol-1-yl)oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methylindol-1-yl)oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-methyl-3-[4-(3-phenylmethoxypropoxy)benzoyl]indol-1-yl]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-methyl-3-[[4-(3-phenylmethoxypropoxy)phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate
CID 158275820
4-[4-[[4-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]methyl]phenyl]butanamide
CID 59740083
[(2R,3S,4R,6R)-3-acetyloxy-2-(1-hydroxyethoxymethyl)-6-[4-methyl-3-(4-phenylmethoxybenzoyl)indol-1-yl]oxan-4-yl] acetate
CID 130331577
acetic acid;[4-acetyloxy-6-[4-cyano-5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]oxan-2-yl]methyl acetate
CID 143739286
[(2S,4R,6S)-4-benzoyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl benzoate
CID 10412106

Frequently Asked Questions

What is the IUPAC name of acetic acid;[4-acetyloxy-6-[3-[[4-[3-[(2E)-2-ethenylpenta-2,4-dienoxy]propoxy]phenyl]methyl]-4-methylindol-1-yl]oxan-2-yl]methyl acetate;ethane?
The IUPAC name of acetic acid;[4-acetyloxy-6-[3-[[4-[3-[(2E)-2-ethenylpenta-2,4-dienoxy]propoxy]phenyl]methyl]-4-methylindol-1-yl]oxan-2-yl]methyl acetate;ethane (CID 144840184) is acetic acid;[4-acetyloxy-6-[3-[[4-[3-[(2E)-2-ethenylpenta-2,4-dienoxy]propoxy]phenyl]methyl]-4-methylindol-1-yl]oxan-2-yl]methyl acetate;ethane.
What is the SMILES notation for acetic acid;[4-acetyloxy-6-[3-[[4-[3-[(2E)-2-ethenylpenta-2,4-dienoxy]propoxy]phenyl]methyl]-4-methylindol-1-yl]oxan-2-yl]methyl acetate;ethane?
The canonical SMILES for acetic acid;[4-acetyloxy-6-[3-[[4-[3-[(2E)-2-ethenylpenta-2,4-dienoxy]propoxy]phenyl]methyl]-4-methylindol-1-yl]oxan-2-yl]methyl acetate;ethane is C=C/C=C(\C=C)COCCCOc1ccc(Cc2cn(C3CC(OC(C)=O)CC(COC(C)=O)O3)c3cccc(C)c23)cc1.CC.CC(=O)O.CC(=O)O.
What is the InChIKey of acetic acid;[4-acetyloxy-6-[3-[[4-[3-[(2E)-2-ethenylpenta-2,4-dienoxy]propoxy]phenyl]methyl]-4-methylindol-1-yl]oxan-2-yl]methyl acetate;ethane?
The InChIKey is FFDSDKANRFEOEB-CPZYPWDHSA-N. The full InChI is InChI=1S/C36H43NO7.2C2H4O2.C2H6/c1-6-10-28(7-2)23-40-17-9-18-41-31-15-13-29(14-16-31)19-30-22-37(34-12-8-11-25(3)36(30)34)35-21-32(43-27(5)39)20-33(44-35)24-42-26(4)38;2*1-2(3)4;1-2/h6-8,10-16,22,32-33,35H,1-2,9,17-21,23-24H2,3-5H3;2*1H3,(H,3,4);1-2H3/b28-10+;;;.
What are the key properties of acetic acid;[4-acetyloxy-6-[3-[[4-[3-[(2E)-2-ethenylpenta-2,4-dienoxy]propoxy]phenyl]methyl]-4-methylindol-1-yl]oxan-2-yl]methyl acetate;ethane?
acetic acid;[4-acetyloxy-6-[3-[[4-[3-[(2E)-2-ethenylpenta-2,4-dienoxy]propoxy]phenyl]methyl]-4-methylindol-1-yl]oxan-2-yl]methyl acetate;ethane has a molecular weight of 751.91 g/mol, XLogP of 8.00, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[4-acetyloxy-6-[3-[[4-[3-[(2E)-2-ethenylpenta-2,4-dienoxy]propoxy]phenyl]methyl]-4-methylindol-1-yl]oxan-2-yl]methyl acetate;ethane is sourced from PubChem (CID 144840184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).