(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

C29H50N2O4S — CID 143590719

IUPAC(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
SMILESC/C(N)=C/c1csc(C)n1.CCC[C@@H]1CCCOC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)C[C@@H](C)CCC1
InChIInChI=1S/C22H40O4.C7H10N2S/c1-6-9-18-11-7-10-16(2)14-17(3)21(25)22(4,5)19(23)15-20(24)26-13-8-12-18;1-5(8)3-7-4-10-6(2)9-7/h16-19,23H,6-15H2,1-5H3;3-4H,8H2,1-2H3/b;5-3-/t16-,17+,18-,19-;/m0./s1
InChIKeyWAKOHMXFSDOYSL-GVZJOFDHSA-N
MW522.80 g/mol
LogP6.69
Rot. Bonds3

About (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

(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 (PubChem CID 143590719) has the molecular formula C29H50N2O4S and a molecular weight of 522.80 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143590719
Molecular FormulaC29H50N2O4S
Molecular Weight522.80 g/mol
Exact Mass522.35
IUPAC Name(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
SMILESC/C(N)=C/c1csc(C)n1.CCC[C@@H]1CCCOC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)C[C@@H](C)CCC1
InChIInChI=1S/C22H40O4.C7H10N2S/c1-6-9-18-11-7-10-16(2)14-17(3)21(25)22(4,5)19(23)15-20(24)26-13-8-12-18;1-5(8)3-7-4-10-6(2)9-7/h16-19,23H,6-15H2,1-5H3;3-4H,8H2,1-2H3/b;5-3-/t16-,17+,18-,19-;/m0./s1
InChIKeyWAKOHMXFSDOYSL-GVZJOFDHSA-N
XLogP6.69
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.80
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
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
ethyl (7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4-oxa-17-azabicyclo[14.1.0]heptadecane-17-carboxylate
CID 59066073
(1S,3S,7S,10R,12S,16R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-[2-(methylaminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 163530358
(4S,7R,8S,13R,14R)-4,8,13-trihydroxy-14-iodo-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione
CID 123443603
(4R,7R,8S,9S,13Z,16S)-16-[(Z)-1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-4,8-dihydroxy-5,5,9,13-tetramethyl-7-propyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 22871147
(1S,7S,10R,12R,13S,16R)-7,13-dihydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 90686598
(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
(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,12,16-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-10-propyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 10143405
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
(1S,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-propylsulfonyl-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 91591932
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C(N)=C/c1csc(C)n1.CCC[C@@H]1CCCOC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)C[C@@H](C)CCC1.
What is the InChIKey of (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?
The InChIKey is WAKOHMXFSDOYSL-GVZJOFDHSA-N. The full InChI is InChI=1S/C22H40O4.C7H10N2S/c1-6-9-18-11-7-10-16(2)14-17(3)21(25)22(4,5)19(23)15-20(24)26-13-8-12-18;1-5(8)3-7-4-10-6(2)9-7/h16-19,23H,6-15H2,1-5H3;3-4H,8H2,1-2H3/b;5-3-/t16-,17+,18-,19-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 522.80 g/mol, XLogP of 6.69, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143590719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).