(4S,7R,8S,9S,10E,13E)-16-[(E)-1-[2-(aminomethyl)-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

C27H37F3N2O5S — CID 59732511

IUPAC(4S,7R,8S,9S,10E,13E)-16-[(E)-1-[2-(aminomethyl)-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)n1)C1C/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/C27H37F3N2O5S/c1-15-7-6-8-18(27(28,29)30)9-10-20(16(2)11-19-14-38-22(13-31)32-19)37-23(34)12-21(33)26(4,5)25(36)17(3)24(15)35/h6-7,9,11,14-15,17,20-21,24,33,35H,8,10,12-13,31H2,1-5H3/b7-6+,16-11+,18-9+/t15-,17+,20?,21-,24-/m0/s1
InChIKeyAFQMJRINDQDTSU-SFNLWWEZSA-N
MW558.66 g/mol
LogP4.74
Rot. Bonds3

About (4S,7R,8S,9S,10E,13E)-16-[(E)-1-[2-(aminomethyl)-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,8S,9S,10E,13E)-16-[(E)-1-[2-(aminomethyl)-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 59732511) has the molecular formula C27H37F3N2O5S and a molecular weight of 558.66 g/mol. Its IUPAC name is (4S,7R,8S,9S,10E,13E)-16-[(E)-1-[2-(aminomethyl)-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,8S,9S,10E,13E)-16-[(E)-1-[2-(aminomethyl)-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 CID59732511
Molecular FormulaC27H37F3N2O5S
Molecular Weight558.66 g/mol
Exact Mass558.24
IUPAC Name(4S,7R,8S,9S,10E,13E)-16-[(E)-1-[2-(aminomethyl)-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)n1)C1C/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/C27H37F3N2O5S/c1-15-7-6-8-18(27(28,29)30)9-10-20(16(2)11-19-14-38-22(13-31)32-19)37-23(34)12-21(33)26(4,5)25(36)17(3)24(15)35/h6-7,9,11,14-15,17,20-21,24,33,35H,8,10,12-13,31H2,1-5H3/b7-6+,16-11+,18-9+/t15-,17+,20?,21-,24-/m0/s1
InChIKeyAFQMJRINDQDTSU-SFNLWWEZSA-N
XLogP4.74
TPSA122.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.66
LogP ≤ 54.74
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)-16-[(E)-1-[2-(aminomethyl)-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,8S,9S,10E,13E)-16-[(E)-1-[2-(aminomethyl)-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,8S,9S,10E,13E)-16-[(E)-1-[2-(aminomethyl)-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 59732511) is (4S,7R,8S,9S,10E,13E)-16-[(E)-1-[2-(aminomethyl)-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,8S,9S,10E,13E)-16-[(E)-1-[2-(aminomethyl)-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,8S,9S,10E,13E)-16-[(E)-1-[2-(aminomethyl)-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)n1)C1C/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)-16-[(E)-1-[2-(aminomethyl)-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 AFQMJRINDQDTSU-SFNLWWEZSA-N. The full InChI is InChI=1S/C27H37F3N2O5S/c1-15-7-6-8-18(27(28,29)30)9-10-20(16(2)11-19-14-38-22(13-31)32-19)37-23(34)12-21(33)26(4,5)25(36)17(3)24(15)35/h6-7,9,11,14-15,17,20-21,24,33,35H,8,10,12-13,31H2,1-5H3/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)-16-[(E)-1-[2-(aminomethyl)-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,8S,9S,10E,13E)-16-[(E)-1-[2-(aminomethyl)-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 558.66 g/mol, XLogP of 4.74, 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)-16-[(E)-1-[2-(aminomethyl)-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 59732511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).