(1S,3R,5S,7R,11S,14R,15R,16S,17S)-11,15-dihydroxy-12,12,14,16-tetramethyl-7-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3-(trifluoromethyl)-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione

C28H38F3NO6S — CID 135795235

IUPAC(1S,3R,5S,7R,11S,14R,15R,16S,17S)-11,15-dihydroxy-12,12,14,16-tetramethyl-7-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3-(trifluoromethyl)-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione
SMILESC/C(=C\c1csc(C)n1)[C@H]1C[C@@H]2O[C@]2(C(F)(F)F)C[C@@H]2C[C@@H]2[C@H](C)[C@@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
InChIInChI=1S/C28H38F3NO6S/c1-13(7-18-12-39-16(4)32-18)20-9-22-27(38-22,28(29,30)31)11-17-8-19(17)14(2)24(35)15(3)25(36)26(5,6)21(33)10-23(34)37-20/h7,12,14-15,17,19-22,24,33,35H,8-11H2,1-6H3/b13-7+/t14-,15+,17-,19+,20+,21-,22-,24+,27+/m0/s1
InChIKeyAAVDRPPVELEYAE-WCYHLCRSSA-N
MW573.67 g/mol
LogP4.88
Rot. Bonds2

About (1S,3R,5S,7R,11S,14R,15R,16S,17S)-11,15-dihydroxy-12,12,14,16-tetramethyl-7-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3-(trifluoromethyl)-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione

(1S,3R,5S,7R,11S,14R,15R,16S,17S)-11,15-dihydroxy-12,12,14,16-tetramethyl-7-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3-(trifluoromethyl)-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione (PubChem CID 135795235) has the molecular formula C28H38F3NO6S and a molecular weight of 573.67 g/mol. Its IUPAC name is (1S,3R,5S,7R,11S,14R,15R,16S,17S)-11,15-dihydroxy-12,12,14,16-tetramethyl-7-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3-(trifluoromethyl)-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione.

Molecular Properties

Compound Name(1S,3R,5S,7R,11S,14R,15R,16S,17S)-11,15-dihydroxy-12,12,14,16-tetramethyl-7-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3-(trifluoromethyl)-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione
PubChem CID135795235
Molecular FormulaC28H38F3NO6S
Molecular Weight573.67 g/mol
Exact Mass573.24
IUPAC Name(1S,3R,5S,7R,11S,14R,15R,16S,17S)-11,15-dihydroxy-12,12,14,16-tetramethyl-7-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3-(trifluoromethyl)-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione
SMILESC/C(=C\c1csc(C)n1)[C@H]1C[C@@H]2O[C@]2(C(F)(F)F)C[C@@H]2C[C@@H]2[C@H](C)[C@@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
InChIInChI=1S/C28H38F3NO6S/c1-13(7-18-12-39-16(4)32-18)20-9-22-27(38-22,28(29,30)31)11-17-8-19(17)14(2)24(35)15(3)25(36)26(5,6)21(33)10-23(34)37-20/h7,12,14-15,17,19-22,24,33,35H,8-11H2,1-6H3/b13-7+/t14-,15+,17-,19+,20+,21-,22-,24+,27+/m0/s1
InChIKeyAAVDRPPVELEYAE-WCYHLCRSSA-N
XLogP4.88
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.67
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,3R,5S,7R,11S,14R,15R,16S,17S)-11,15-dihydroxy-12,12,14,16-tetramethyl-7-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3-(trifluoromethyl)-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione with MolForge

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Related Compounds

(7S,11R,14R,15S,16S)-11,15-dihydroxy-3,12,12,14,16-pentamethyl-7-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione
CID 135756209
(7R,11S,14R,15R,16S)-11,15-dihydroxy-12,12,14,16-tetramethyl-7-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-3-(trifluoromethyl)-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione
CID 135687026
(1S,6S,10S,13R,14S,15S,16R)-10,14-dihydroxy-11,11,13,15-tetramethyl-6-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3-(trifluoromethyl)-7-oxabicyclo[14.1.0]heptadec-3-ene-8,12-dione
CID 91569551
(1R,3S,7S,10R,11S,12S,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-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 91546577
(1S,5S,6S,7R,10S,14S,16S)-1-chloro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,13,17-trioxabicyclo[14.1.0]heptadecane-8,12-dione
CID 91166844
(1R,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 125463313
(1S,7S,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 59131072
(7S,11R,14R,15S,16S)-7-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11,15-dihydroxy-3,12,12,14,16-pentamethyl-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione
CID 135756223
(7R,11S,14R,15S,16S)-7-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11,15-dihydroxy-3,12,12,14,16-pentamethyl-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione
CID 11627978
(5R,6R,7R,10S,14R)-1-fluoro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,13,17-trioxabicyclo[14.1.0]heptadecane-8,12-dione
CID 21456339
(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxa-13-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 87488846
(4S,7R,8S,9S,11E,16S)-4,8,14-trihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-11-ene-2,6-dione
CID 58594619

Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S,7R,11S,14R,15R,16S,17S)-11,15-dihydroxy-12,12,14,16-tetramethyl-7-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3-(trifluoromethyl)-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione?
The IUPAC name of (1S,3R,5S,7R,11S,14R,15R,16S,17S)-11,15-dihydroxy-12,12,14,16-tetramethyl-7-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3-(trifluoromethyl)-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione (CID 135795235) is (1S,3R,5S,7R,11S,14R,15R,16S,17S)-11,15-dihydroxy-12,12,14,16-tetramethyl-7-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3-(trifluoromethyl)-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione.
What is the SMILES notation for (1S,3R,5S,7R,11S,14R,15R,16S,17S)-11,15-dihydroxy-12,12,14,16-tetramethyl-7-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3-(trifluoromethyl)-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione?
The canonical SMILES for (1S,3R,5S,7R,11S,14R,15R,16S,17S)-11,15-dihydroxy-12,12,14,16-tetramethyl-7-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3-(trifluoromethyl)-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione is C/C(=C\c1csc(C)n1)[C@H]1C[C@@H]2O[C@]2(C(F)(F)F)C[C@@H]2C[C@@H]2[C@H](C)[C@@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1.
What is the InChIKey of (1S,3R,5S,7R,11S,14R,15R,16S,17S)-11,15-dihydroxy-12,12,14,16-tetramethyl-7-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3-(trifluoromethyl)-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione?
The InChIKey is AAVDRPPVELEYAE-WCYHLCRSSA-N. The full InChI is InChI=1S/C28H38F3NO6S/c1-13(7-18-12-39-16(4)32-18)20-9-22-27(38-22,28(29,30)31)11-17-8-19(17)14(2)24(35)15(3)25(36)26(5,6)21(33)10-23(34)37-20/h7,12,14-15,17,19-22,24,33,35H,8-11H2,1-6H3/b13-7+/t14-,15+,17-,19+,20+,21-,22-,24+,27+/m0/s1.
What are the key properties of (1S,3R,5S,7R,11S,14R,15R,16S,17S)-11,15-dihydroxy-12,12,14,16-tetramethyl-7-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3-(trifluoromethyl)-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione?
(1S,3R,5S,7R,11S,14R,15R,16S,17S)-11,15-dihydroxy-12,12,14,16-tetramethyl-7-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3-(trifluoromethyl)-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione has a molecular weight of 573.67 g/mol, XLogP of 4.88, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5S,7R,11S,14R,15R,16S,17S)-11,15-dihydroxy-12,12,14,16-tetramethyl-7-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3-(trifluoromethyl)-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione is sourced from PubChem (CID 135795235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).