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

C29H41F3N2O5S — CID 71091970

IUPAC(4S,7R,10E,13E)-16-[(E)-1-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,8-dihydroxy-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione
SMILESC/C(=C\c1csc(CN(C)C)n1)C1C/C=C(/C(F)(F)F)C/C=C/C(C)C(O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
InChIInChI=1S/C29H41F3N2O5S/c1-17-9-8-10-20(29(30,31)32)11-12-22(18(2)13-21-16-40-24(33-21)15-34(6)7)39-25(36)14-23(35)28(4,5)27(38)19(3)26(17)37/h8-9,11,13,16-17,19,22-23,26,35,37H,10,12,14-15H2,1-7H3/b9-8+,18-13+,20-11+/t17?,19-,22?,23+,26?/m1/s1
InChIKeyKZQXTVMUSSJXHN-PGOQASGLSA-N
MW586.72 g/mol
LogP5.34
Rot. Bonds4

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

(4S,7R,10E,13E)-16-[(E)-1-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,8-dihydroxy-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione (PubChem CID 71091970) has the molecular formula C29H41F3N2O5S and a molecular weight of 586.72 g/mol. Its IUPAC name is (4S,7R,10E,13E)-16-[(E)-1-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,8-dihydroxy-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione.

Molecular Properties

Compound Name(4S,7R,10E,13E)-16-[(E)-1-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,8-dihydroxy-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione
PubChem CID71091970
Molecular FormulaC29H41F3N2O5S
Molecular Weight586.72 g/mol
Exact Mass586.27
IUPAC Name(4S,7R,10E,13E)-16-[(E)-1-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,8-dihydroxy-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione
SMILESC/C(=C\c1csc(CN(C)C)n1)C1C/C=C(/C(F)(F)F)C/C=C/C(C)C(O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
InChIInChI=1S/C29H41F3N2O5S/c1-17-9-8-10-20(29(30,31)32)11-12-22(18(2)13-21-16-40-24(33-21)15-34(6)7)39-25(36)14-23(35)28(4,5)27(38)19(3)26(17)37/h8-9,11,13,16-17,19,22-23,26,35,37H,10,12,14-15H2,1-7H3/b9-8+,18-13+,20-11+/t17?,19-,22?,23+,26?/m1/s1
InChIKeyKZQXTVMUSSJXHN-PGOQASGLSA-N
XLogP5.34
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.72
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4S,7R,10E,13E)-16-[(E)-1-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,8-dihydroxy-5,5,7,9-tetramethyl-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,10E,13E)-16-[(E)-1-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,8-dihydroxy-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione?
The IUPAC name of (4S,7R,10E,13E)-16-[(E)-1-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,8-dihydroxy-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione (CID 71091970) is (4S,7R,10E,13E)-16-[(E)-1-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,8-dihydroxy-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione.
What is the SMILES notation for (4S,7R,10E,13E)-16-[(E)-1-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,8-dihydroxy-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione?
The canonical SMILES for (4S,7R,10E,13E)-16-[(E)-1-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,8-dihydroxy-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione is C/C(=C\c1csc(CN(C)C)n1)C1C/C=C(/C(F)(F)F)C/C=C/C(C)C(O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1.
What is the InChIKey of (4S,7R,10E,13E)-16-[(E)-1-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,8-dihydroxy-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione?
The InChIKey is KZQXTVMUSSJXHN-PGOQASGLSA-N. The full InChI is InChI=1S/C29H41F3N2O5S/c1-17-9-8-10-20(29(30,31)32)11-12-22(18(2)13-21-16-40-24(33-21)15-34(6)7)39-25(36)14-23(35)28(4,5)27(38)19(3)26(17)37/h8-9,11,13,16-17,19,22-23,26,35,37H,10,12,14-15H2,1-7H3/b9-8+,18-13+,20-11+/t17?,19-,22?,23+,26?/m1/s1.
What are the key properties of (4S,7R,10E,13E)-16-[(E)-1-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,8-dihydroxy-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione?
(4S,7R,10E,13E)-16-[(E)-1-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,8-dihydroxy-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione has a molecular weight of 586.72 g/mol, XLogP of 5.34, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,10E,13E)-16-[(E)-1-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,8-dihydroxy-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione is sourced from PubChem (CID 71091970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).