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

C27H37F3N2O5S — CID 59732583

IUPAC(3E,6S,10S,13R,14S,15S)-10,14-dihydroxy-11,11,13,15-tetramethyl-6-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3-(trifluoromethyl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione
SMILESC/C(=C\c1csc(C)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/C27H37F3N2O5S/c1-13(9-18-12-38-16(4)31-18)20-8-7-17(27(28,29)30)10-19-23(32-19)14(2)24(35)15(3)25(36)26(5,6)21(33)11-22(34)37-20/h7,9,12,14-15,19-21,23-24,32-33,35H,8,10-11H2,1-6H3/b13-9+,17-7+/t14-,15+,19?,20-,21-,23?,24-/m0/s1
InChIKeyJHKZMXJFQIOASR-JLNZRTOBSA-N
MW558.66 g/mol
LogP4.37
Rot. Bonds2

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

(3E,6S,10S,13R,14S,15S)-10,14-dihydroxy-11,11,13,15-tetramethyl-6-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3-(trifluoromethyl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione (PubChem CID 59732583) has the molecular formula C27H37F3N2O5S and a molecular weight of 558.66 g/mol. Its IUPAC name is (3E,6S,10S,13R,14S,15S)-10,14-dihydroxy-11,11,13,15-tetramethyl-6-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-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-11,11,13,15-tetramethyl-6-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3-(trifluoromethyl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione
PubChem CID59732583
Molecular FormulaC27H37F3N2O5S
Molecular Weight558.66 g/mol
Exact Mass558.24
IUPAC Name(3E,6S,10S,13R,14S,15S)-10,14-dihydroxy-11,11,13,15-tetramethyl-6-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3-(trifluoromethyl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione
SMILESC/C(=C\c1csc(C)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/C27H37F3N2O5S/c1-13(9-18-12-38-16(4)31-18)20-8-7-17(27(28,29)30)10-19-23(32-19)14(2)24(35)15(3)25(36)26(5,6)21(33)11-22(34)37-20/h7,9,12,14-15,19-21,23-24,32-33,35H,8,10-11H2,1-6H3/b13-9+,17-7+/t14-,15+,19?,20-,21-,23?,24-/m0/s1
InChIKeyJHKZMXJFQIOASR-JLNZRTOBSA-N
XLogP4.37
TPSA118.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.66
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-11,11,13,15-tetramethyl-6-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-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-11,11,13,15-tetramethyl-6-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-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-11,11,13,15-tetramethyl-6-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3-(trifluoromethyl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione (CID 59732583) is (3E,6S,10S,13R,14S,15S)-10,14-dihydroxy-11,11,13,15-tetramethyl-6-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-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-11,11,13,15-tetramethyl-6-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-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-11,11,13,15-tetramethyl-6-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3-(trifluoromethyl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione is C/C(=C\c1csc(C)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-11,11,13,15-tetramethyl-6-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3-(trifluoromethyl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione?
The InChIKey is JHKZMXJFQIOASR-JLNZRTOBSA-N. The full InChI is InChI=1S/C27H37F3N2O5S/c1-13(9-18-12-38-16(4)31-18)20-8-7-17(27(28,29)30)10-19-23(32-19)14(2)24(35)15(3)25(36)26(5,6)21(33)11-22(34)37-20/h7,9,12,14-15,19-21,23-24,32-33,35H,8,10-11H2,1-6H3/b13-9+,17-7+/t14-,15+,19?,20-,21-,23?,24-/m0/s1.
What are the key properties of (3E,6S,10S,13R,14S,15S)-10,14-dihydroxy-11,11,13,15-tetramethyl-6-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3-(trifluoromethyl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione?
(3E,6S,10S,13R,14S,15S)-10,14-dihydroxy-11,11,13,15-tetramethyl-6-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3-(trifluoromethyl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione has a molecular weight of 558.66 g/mol, XLogP of 4.37, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6S,10S,13R,14S,15S)-10,14-dihydroxy-11,11,13,15-tetramethyl-6-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3-(trifluoromethyl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione is sourced from PubChem (CID 59732583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).