(4S,7R,8S,9S,10E,13E)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-[2-(methylaminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione

C28H39F3N2O5S — CID 59732573

IUPAC(4S,7R,8S,9S,10E,13E)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-[2-(methylaminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione
SMILESCNCc1nc(/C=C(\C)C2C/C=C(/C(F)(F)F)C/C=C/[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O2)cs1
InChIInChI=1S/C28H39F3N2O5S/c1-16-8-7-9-19(28(29,30)31)10-11-21(17(2)12-20-15-39-23(33-20)14-32-6)38-24(35)13-22(34)27(4,5)26(37)18(3)25(16)36/h7-8,10,12,15-16,18,21-22,25,32,34,36H,9,11,13-14H2,1-6H3/b8-7+,17-12+,19-10+/t16-,18+,21?,22-,25-/m0/s1
InChIKeyPDTREAWSCFGSBY-MJDUNBEDSA-N
MW572.69 g/mol
LogP5.00
Rot. Bonds4

About (4S,7R,8S,9S,10E,13E)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-[2-(methylaminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione

(4S,7R,8S,9S,10E,13E)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-[2-(methylaminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione (PubChem CID 59732573) has the molecular formula C28H39F3N2O5S and a molecular weight of 572.69 g/mol. Its IUPAC name is (4S,7R,8S,9S,10E,13E)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-[2-(methylaminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione.

Molecular Properties

Compound Name(4S,7R,8S,9S,10E,13E)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-[2-(methylaminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione
PubChem CID59732573
Molecular FormulaC28H39F3N2O5S
Molecular Weight572.69 g/mol
Exact Mass572.25
IUPAC Name(4S,7R,8S,9S,10E,13E)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-[2-(methylaminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione
SMILESCNCc1nc(/C=C(\C)C2C/C=C(/C(F)(F)F)C/C=C/[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O2)cs1
InChIInChI=1S/C28H39F3N2O5S/c1-16-8-7-9-19(28(29,30)31)10-11-21(17(2)12-20-15-39-23(33-20)14-32-6)38-24(35)13-22(34)27(4,5)26(37)18(3)25(16)36/h7-8,10,12,15-16,18,21-22,25,32,34,36H,9,11,13-14H2,1-6H3/b8-7+,17-12+,19-10+/t16-,18+,21?,22-,25-/m0/s1
InChIKeyPDTREAWSCFGSBY-MJDUNBEDSA-N
XLogP5.00
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.69
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4S,7R,8S,9S,10E,13E)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-[2-(methylaminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,9S,10E,13E)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-[2-(methylaminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione?
The IUPAC name of (4S,7R,8S,9S,10E,13E)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-[2-(methylaminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione (CID 59732573) is (4S,7R,8S,9S,10E,13E)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-[2-(methylaminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione.
What is the SMILES notation for (4S,7R,8S,9S,10E,13E)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-[2-(methylaminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione?
The canonical SMILES for (4S,7R,8S,9S,10E,13E)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-[2-(methylaminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione is CNCc1nc(/C=C(\C)C2C/C=C(/C(F)(F)F)C/C=C/[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O2)cs1.
What is the InChIKey of (4S,7R,8S,9S,10E,13E)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-[2-(methylaminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione?
The InChIKey is PDTREAWSCFGSBY-MJDUNBEDSA-N. The full InChI is InChI=1S/C28H39F3N2O5S/c1-16-8-7-9-19(28(29,30)31)10-11-21(17(2)12-20-15-39-23(33-20)14-32-6)38-24(35)13-22(34)27(4,5)26(37)18(3)25(16)36/h7-8,10,12,15-16,18,21-22,25,32,34,36H,9,11,13-14H2,1-6H3/b8-7+,17-12+,19-10+/t16-,18+,21?,22-,25-/m0/s1.
What are the key properties of (4S,7R,8S,9S,10E,13E)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-[2-(methylaminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione?
(4S,7R,8S,9S,10E,13E)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-[2-(methylaminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione has a molecular weight of 572.69 g/mol, XLogP of 5.00, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,8S,9S,10E,13E)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-[2-(methylaminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione is sourced from PubChem (CID 59732573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).