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

C27H36F3NO6S — CID 11387394

IUPAC(4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione
SMILESC/C(=C\c1csc(CO)n1)[C@@H]1C/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)O1
InChIInChI=1S/C27H36F3NO6S/c1-15-7-6-8-18(27(28,29)30)9-10-20(16(2)11-19-14-38-22(13-32)31-19)37-23(34)12-21(33)26(4,5)25(36)17(3)24(15)35/h6-7,9,11,14-15,17,20-21,24,32-33,35H,8,10,12-13H2,1-5H3/b7-6+,16-11+,18-9+/t15-,17+,20-,21-,24-/m0/s1
InChIKeyOPAJEGRUBAYBEG-YZRHCJKSSA-N
MW559.65 g/mol
LogP4.77
Rot. Bonds3

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

(4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione (PubChem CID 11387394) has the molecular formula C27H36F3NO6S and a molecular weight of 559.65 g/mol. Its IUPAC name is (4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione.

Molecular Properties

Compound Name(4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione
PubChem CID11387394
Molecular FormulaC27H36F3NO6S
Molecular Weight559.65 g/mol
Exact Mass559.22
IUPAC Name(4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione
SMILESC/C(=C\c1csc(CO)n1)[C@@H]1C/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)O1
InChIInChI=1S/C27H36F3NO6S/c1-15-7-6-8-18(27(28,29)30)9-10-20(16(2)11-19-14-38-22(13-32)31-19)37-23(34)12-21(33)26(4,5)25(36)17(3)24(15)35/h6-7,9,11,14-15,17,20-21,24,32-33,35H,8,10,12-13H2,1-5H3/b7-6+,16-11+,18-9+/t15-,17+,20-,21-,24-/m0/s1
InChIKeyOPAJEGRUBAYBEG-YZRHCJKSSA-N
XLogP4.77
TPSA116.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.65
LogP ≤ 54.77
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,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-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,8S,9S,10E,13E,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione?
The IUPAC name of (4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione (CID 11387394) is (4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione.
What is the SMILES notation for (4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione?
The canonical SMILES for (4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione is C/C(=C\c1csc(CO)n1)[C@@H]1C/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)O1.
What is the InChIKey of (4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione?
The InChIKey is OPAJEGRUBAYBEG-YZRHCJKSSA-N. The full InChI is InChI=1S/C27H36F3NO6S/c1-15-7-6-8-18(27(28,29)30)9-10-20(16(2)11-19-14-38-22(13-32)31-19)37-23(34)12-21(33)26(4,5)25(36)17(3)24(15)35/h6-7,9,11,14-15,17,20-21,24,32-33,35H,8,10,12-13H2,1-5H3/b7-6+,16-11+,18-9+/t15-,17+,20-,21-,24-/m0/s1.
What are the key properties of (4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione?
(4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione has a molecular weight of 559.65 g/mol, XLogP of 4.77, 3 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,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione is sourced from PubChem (CID 11387394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).