(3E,6S,10S,13R,14S,15S)-10,14-dihydroxy-6-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11,11,13,15-tetramethyl-3-(trifluoromethyl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione

C27H37F3N2O6S — CID 59732587

IUPAC(3E,6S,10S,13R,14S,15S)-10,14-dihydroxy-6-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11,11,13,15-tetramethyl-3-(trifluoromethyl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione
SMILESC/C(=C\c1csc(CO)n1)[C@@H]1C/C=C(/C(F)(F)F)CC2NC2[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
InChIInChI=1S/C27H37F3N2O6S/c1-13(8-17-12-39-21(11-33)31-17)19-7-6-16(27(28,29)30)9-18-23(32-18)14(2)24(36)15(3)25(37)26(4,5)20(34)10-22(35)38-19/h6,8,12,14-15,18-20,23-24,32-34,36H,7,9-11H2,1-5H3/b13-8+,16-6+/t14-,15+,18?,19-,20-,23?,24-/m0/s1
InChIKeyLBXQKKNPLGVOFR-DVKXJMEBSA-N
MW574.66 g/mol
LogP3.55
Rot. Bonds3

About (3E,6S,10S,13R,14S,15S)-10,14-dihydroxy-6-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11,11,13,15-tetramethyl-3-(trifluoromethyl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione

(3E,6S,10S,13R,14S,15S)-10,14-dihydroxy-6-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11,11,13,15-tetramethyl-3-(trifluoromethyl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione (PubChem CID 59732587) has the molecular formula C27H37F3N2O6S and a molecular weight of 574.66 g/mol. Its IUPAC name is (3E,6S,10S,13R,14S,15S)-10,14-dihydroxy-6-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11,11,13,15-tetramethyl-3-(trifluoromethyl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione.

Molecular Properties

Compound Name(3E,6S,10S,13R,14S,15S)-10,14-dihydroxy-6-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11,11,13,15-tetramethyl-3-(trifluoromethyl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione
PubChem CID59732587
Molecular FormulaC27H37F3N2O6S
Molecular Weight574.66 g/mol
Exact Mass574.23
IUPAC Name(3E,6S,10S,13R,14S,15S)-10,14-dihydroxy-6-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11,11,13,15-tetramethyl-3-(trifluoromethyl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione
SMILESC/C(=C\c1csc(CO)n1)[C@@H]1C/C=C(/C(F)(F)F)CC2NC2[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
InChIInChI=1S/C27H37F3N2O6S/c1-13(8-17-12-39-21(11-33)31-17)19-7-6-16(27(28,29)30)9-18-23(32-18)14(2)24(36)15(3)25(37)26(4,5)20(34)10-22(35)38-19/h6,8,12,14-15,18-20,23-24,32-34,36H,7,9-11H2,1-5H3/b13-8+,16-6+/t14-,15+,18?,19-,20-,23?,24-/m0/s1
InChIKeyLBXQKKNPLGVOFR-DVKXJMEBSA-N
XLogP3.55
TPSA138.89 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.66
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3E,6S,10S,13R,14S,15S)-10,14-dihydroxy-6-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11,11,13,15-tetramethyl-3-(trifluoromethyl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,6S,10S,13R,14S,15S)-10,14-dihydroxy-6-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11,11,13,15-tetramethyl-3-(trifluoromethyl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione?
The IUPAC name of (3E,6S,10S,13R,14S,15S)-10,14-dihydroxy-6-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11,11,13,15-tetramethyl-3-(trifluoromethyl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione (CID 59732587) is (3E,6S,10S,13R,14S,15S)-10,14-dihydroxy-6-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11,11,13,15-tetramethyl-3-(trifluoromethyl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione.
What is the SMILES notation for (3E,6S,10S,13R,14S,15S)-10,14-dihydroxy-6-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11,11,13,15-tetramethyl-3-(trifluoromethyl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione?
The canonical SMILES for (3E,6S,10S,13R,14S,15S)-10,14-dihydroxy-6-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11,11,13,15-tetramethyl-3-(trifluoromethyl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione is C/C(=C\c1csc(CO)n1)[C@@H]1C/C=C(/C(F)(F)F)CC2NC2[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 (3E,6S,10S,13R,14S,15S)-10,14-dihydroxy-6-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11,11,13,15-tetramethyl-3-(trifluoromethyl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione?
The InChIKey is LBXQKKNPLGVOFR-DVKXJMEBSA-N. The full InChI is InChI=1S/C27H37F3N2O6S/c1-13(8-17-12-39-21(11-33)31-17)19-7-6-16(27(28,29)30)9-18-23(32-18)14(2)24(36)15(3)25(37)26(4,5)20(34)10-22(35)38-19/h6,8,12,14-15,18-20,23-24,32-34,36H,7,9-11H2,1-5H3/b13-8+,16-6+/t14-,15+,18?,19-,20-,23?,24-/m0/s1.
What are the key properties of (3E,6S,10S,13R,14S,15S)-10,14-dihydroxy-6-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11,11,13,15-tetramethyl-3-(trifluoromethyl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione?
(3E,6S,10S,13R,14S,15S)-10,14-dihydroxy-6-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11,11,13,15-tetramethyl-3-(trifluoromethyl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione has a molecular weight of 574.66 g/mol, XLogP of 3.55, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6S,10S,13R,14S,15S)-10,14-dihydroxy-6-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11,11,13,15-tetramethyl-3-(trifluoromethyl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione is sourced from PubChem (CID 59732587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).