ethane;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole;propanoic acid;(5,7,9,13-tetramethyl-2,6-dioxo-oxacyclohexadec-4-yl) butanoate

C35H61NO7S — CID 145398999

IUPACethane;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole;propanoic acid;(5,7,9,13-tetramethyl-2,6-dioxo-oxacyclohexadec-4-yl) butanoate
SMILESC/C=C\c1csc(C)n1.CC.CCC(=O)O.CCCC(=O)OC1CC(=O)OCCCC(C)CCCC(C)CC(C)C(=O)C1C
InChIInChI=1S/C23H40O5.C7H9NS.C3H6O2.C2H6/c1-6-9-21(24)28-20-15-22(25)27-13-8-12-16(2)10-7-11-17(3)14-18(4)23(26)19(20)5;1-3-4-7-5-9-6(2)8-7;1-2-3(4)5;1-2/h16-20H,6-15H2,1-5H3;3-5H,1-2H3;2H2,1H3,(H,4,5);1-2H3/b;4-3-;;
InChIKeyDKDYCNCUBNELHU-MECAPONASA-N
MW639.94 g/mol
LogP9.09
Rot. Bonds5

About ethane;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole;propanoic acid;(5,7,9,13-tetramethyl-2,6-dioxo-oxacyclohexadec-4-yl) butanoate

ethane;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole;propanoic acid;(5,7,9,13-tetramethyl-2,6-dioxo-oxacyclohexadec-4-yl) butanoate (PubChem CID 145398999) has the molecular formula C35H61NO7S and a molecular weight of 639.94 g/mol. Its IUPAC name is ethane;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole;propanoic acid;(5,7,9,13-tetramethyl-2,6-dioxo-oxacyclohexadec-4-yl) butanoate.

Molecular Properties

Compound Nameethane;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole;propanoic acid;(5,7,9,13-tetramethyl-2,6-dioxo-oxacyclohexadec-4-yl) butanoate
PubChem CID145398999
Molecular FormulaC35H61NO7S
Molecular Weight639.94 g/mol
Exact Mass639.42
IUPAC Nameethane;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole;propanoic acid;(5,7,9,13-tetramethyl-2,6-dioxo-oxacyclohexadec-4-yl) butanoate
SMILESC/C=C\c1csc(C)n1.CC.CCC(=O)O.CCCC(=O)OC1CC(=O)OCCCC(C)CCCC(C)CC(C)C(=O)C1C
InChIInChI=1S/C23H40O5.C7H9NS.C3H6O2.C2H6/c1-6-9-21(24)28-20-15-22(25)27-13-8-12-16(2)10-7-11-17(3)14-18(4)23(26)19(20)5;1-3-4-7-5-9-6(2)8-7;1-2-3(4)5;1-2/h16-20H,6-15H2,1-5H3;3-5H,1-2H3;2H2,1H3,(H,4,5);1-2H3/b;4-3-;;
InChIKeyDKDYCNCUBNELHU-MECAPONASA-N
XLogP9.09
TPSA119.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.94
LogP ≤ 59.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethane;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole;propanoic acid;(5,7,9,13-tetramethyl-2,6-dioxo-oxacyclohexadec-4-yl) butanoate with MolForge

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Launch Full Analysis

Related Compounds

2-(tert-butylamino)acetaldehyde;4-hydroxy-5,7,9,13-tetramethyl-oxacyclohexadecane-2,6-dione;methanol;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole
CID 145399013
(13Z)-4-hydroxy-5,7,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole
CID 142884022
(13Z)-13-ethyl-4-hydroxy-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole
CID 142099491
(4S,7R,9S,13S)-4-hydroxy-5,5,7,9-tetramethyl-13-propyl-oxacyclohexadecane-2,6-dione;(Z)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-amine
CID 143590719
7-hydroxy-8,8,10,12,18-pentamethyl-4-oxa-19-thia-17-azabicyclo[14.3.0]nonadeca-1(16),17-diene-5,9-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole
CID 142191260
(8R,9Z)-3-hydroxy-2,2,8,10,14,16-hexamethylcyclohexadec-9-ene-1,5-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole
CID 142247857
18-[[(1S,3S,7S,10R,16R)-7-hydroxy-8,8,10,16-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl]oxy]-18-oxooctadecanoic acid
CID 126709475
4,8-dihydroxy-5,7,9,11-tetramethyl-18-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione
CID 74026072
[(1S,3S,7S,11R,12S,16R)-7-hydroxy-8,8,12,16-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] 6-aminohexanoate
CID 123986810
(4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-azacyclohexadecane-2,6-dione
CID 118141707
18-[[(1S,3S,7S,10R,16S)-7-hydroxy-8,8,10,16-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4-azabicyclo[14.1.0]heptadecan-11-yl]oxy]-18-oxooctadecanoic acid
CID 126712557
(4S,5R,7R,8S,9S,15Z,18S)-4,8-dihydroxy-5,7,9,11,15-pentamethyl-18-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione
CID 10907436

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole;propanoic acid;(5,7,9,13-tetramethyl-2,6-dioxo-oxacyclohexadec-4-yl) butanoate?
The IUPAC name of ethane;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole;propanoic acid;(5,7,9,13-tetramethyl-2,6-dioxo-oxacyclohexadec-4-yl) butanoate (CID 145398999) is ethane;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole;propanoic acid;(5,7,9,13-tetramethyl-2,6-dioxo-oxacyclohexadec-4-yl) butanoate.
What is the SMILES notation for ethane;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole;propanoic acid;(5,7,9,13-tetramethyl-2,6-dioxo-oxacyclohexadec-4-yl) butanoate?
The canonical SMILES for ethane;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole;propanoic acid;(5,7,9,13-tetramethyl-2,6-dioxo-oxacyclohexadec-4-yl) butanoate is C/C=C\c1csc(C)n1.CC.CCC(=O)O.CCCC(=O)OC1CC(=O)OCCCC(C)CCCC(C)CC(C)C(=O)C1C.
What is the InChIKey of ethane;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole;propanoic acid;(5,7,9,13-tetramethyl-2,6-dioxo-oxacyclohexadec-4-yl) butanoate?
The InChIKey is DKDYCNCUBNELHU-MECAPONASA-N. The full InChI is InChI=1S/C23H40O5.C7H9NS.C3H6O2.C2H6/c1-6-9-21(24)28-20-15-22(25)27-13-8-12-16(2)10-7-11-17(3)14-18(4)23(26)19(20)5;1-3-4-7-5-9-6(2)8-7;1-2-3(4)5;1-2/h16-20H,6-15H2,1-5H3;3-5H,1-2H3;2H2,1H3,(H,4,5);1-2H3/b;4-3-;;.
What are the key properties of ethane;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole;propanoic acid;(5,7,9,13-tetramethyl-2,6-dioxo-oxacyclohexadec-4-yl) butanoate?
ethane;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole;propanoic acid;(5,7,9,13-tetramethyl-2,6-dioxo-oxacyclohexadec-4-yl) butanoate has a molecular weight of 639.94 g/mol, XLogP of 9.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole;propanoic acid;(5,7,9,13-tetramethyl-2,6-dioxo-oxacyclohexadec-4-yl) butanoate is sourced from PubChem (CID 145398999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).