(4S,7R,8S,9S,16S)-13-(fluoromethyl)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione

C27H38FNO5S — CID 90786849

IUPAC(4S,7R,8S,9S,16S)-13-(fluoromethyl)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione
SMILESCC(=Cc1csc(C)n1)[C@@H]1CC=C(CF)C=CC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
InChIInChI=1S/C27H38FNO5S/c1-16-8-7-9-20(14-28)10-11-22(17(2)12-21-15-35-19(4)29-21)34-24(31)13-23(30)27(5,6)26(33)18(3)25(16)32/h7,9-10,12,15-16,18,22-23,25,30,32H,8,11,13-14H2,1-6H3/t16-,18+,22-,23-,25-/m0/s1
InChIKeyZLEIKJNTIUJLGU-JSJWUFMYSA-N
MW507.67 g/mol
LogP4.99
Rot. Bonds3

About (4S,7R,8S,9S,16S)-13-(fluoromethyl)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione

(4S,7R,8S,9S,16S)-13-(fluoromethyl)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione (PubChem CID 90786849) has the molecular formula C27H38FNO5S and a molecular weight of 507.67 g/mol. Its IUPAC name is (4S,7R,8S,9S,16S)-13-(fluoromethyl)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione.

Molecular Properties

Compound Name(4S,7R,8S,9S,16S)-13-(fluoromethyl)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione
PubChem CID90786849
Molecular FormulaC27H38FNO5S
Molecular Weight507.67 g/mol
Exact Mass507.25
IUPAC Name(4S,7R,8S,9S,16S)-13-(fluoromethyl)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione
SMILESCC(=Cc1csc(C)n1)[C@@H]1CC=C(CF)C=CC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
InChIInChI=1S/C27H38FNO5S/c1-16-8-7-9-20(14-28)10-11-22(17(2)12-21-15-35-19(4)29-21)34-24(31)13-23(30)27(5,6)26(33)18(3)25(16)32/h7,9-10,12,15-16,18,22-23,25,30,32H,8,11,13-14H2,1-6H3/t16-,18+,22-,23-,25-/m0/s1
InChIKeyZLEIKJNTIUJLGU-JSJWUFMYSA-N
XLogP4.99
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.67
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4S,7R,8S,9S,16S)-13-(fluoromethyl)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione with MolForge

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Related Compounds

(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
(4S,7R,8S,9S,13E,16S)-13-(1,3-dioxolan-2-ylmethyl)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione;(4S,7R,8S,9S,13E,16S)-13-(1,3-dioxolan-2-ylmethyl)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione;(4S,7R,8S,9S,13E,16S)-13-(fluoromethyl)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione;(4S,7R,8S,9S,11E,13E,16S)-13-(fluoromethyl)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione;(4S,7R,8S,9S,13E,16S)-13-(fluoromethyl)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 157198013
(4S,7R,8S,9S,17S)-4,8-dihydroxy-5,5,7,9-tetramethyl-17-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-14-(trifluoromethyl)-1-oxacycloheptadeca-11,14-diene-2,6-dione
CID 91188908
(4R,7S,8R,9R,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 10600701
(4S,7R,8S,9S,13Z,16R)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 10814495
(4S,7S,8R,9S,13E,16R)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 10766994
(8S,13E,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 59107826
(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,11,12,13-heptamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 59887813
(4S,7R,8S,9S,14Z,17S)-4,8,11,12-tetrahydroxy-5,5,7,9,14-pentamethyl-17-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacycloheptadec-14-ene-2,6-dione
CID 59097767
(4S,7R,8S,9S,16S)-4,8,11,12-tetrahydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 90895433
(4S,7R,8S,9S,16S)-4,8,12-trihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 90746058
(4S,7R,8S,9S,16S)-13-(1,3-dioxolan-2-ylmethyl)-4,8-dihydroxy-16-[1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione
CID 90707467

Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,9S,16S)-13-(fluoromethyl)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione?
The IUPAC name of (4S,7R,8S,9S,16S)-13-(fluoromethyl)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione (CID 90786849) is (4S,7R,8S,9S,16S)-13-(fluoromethyl)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione.
What is the SMILES notation for (4S,7R,8S,9S,16S)-13-(fluoromethyl)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione?
The canonical SMILES for (4S,7R,8S,9S,16S)-13-(fluoromethyl)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione is CC(=Cc1csc(C)n1)[C@@H]1CC=C(CF)C=CC[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 (4S,7R,8S,9S,16S)-13-(fluoromethyl)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione?
The InChIKey is ZLEIKJNTIUJLGU-JSJWUFMYSA-N. The full InChI is InChI=1S/C27H38FNO5S/c1-16-8-7-9-20(14-28)10-11-22(17(2)12-21-15-35-19(4)29-21)34-24(31)13-23(30)27(5,6)26(33)18(3)25(16)32/h7,9-10,12,15-16,18,22-23,25,30,32H,8,11,13-14H2,1-6H3/t16-,18+,22-,23-,25-/m0/s1.
What are the key properties of (4S,7R,8S,9S,16S)-13-(fluoromethyl)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione?
(4S,7R,8S,9S,16S)-13-(fluoromethyl)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione has a molecular weight of 507.67 g/mol, XLogP of 4.99, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,8S,9S,16S)-13-(fluoromethyl)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione is sourced from PubChem (CID 90786849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).